diff --git a/src/papyrus_scripts/download.py b/src/papyrus_scripts/download.py index 218c059..42d76d8 100644 --- a/src/papyrus_scripts/download.py +++ b/src/papyrus_scripts/download.py @@ -17,6 +17,7 @@ def download_papyrus(outdir: Optional[str] = None, stereo: bool = False, structures: bool = False, descriptors: Union[str, List[str]] = 'all', + repo: str = 'zenodo', progress: bool = True, disk_margin: float = 0.10) -> None: """Download the Papyrus data. @@ -27,15 +28,22 @@ def download_papyrus(outdir: Optional[str] = None, :param stereo: should 3D data be downloaded :param structures: should molecule structures be downloaded :param descriptors: should molecular and protein descriptors be downloaded + :param repo: where to download the files from {zenodo, googledrive} :param progress: should progress be displayed :param disk_margin: percent of free disk space to keep """ + + # Determine download parameters CHUNKSIZE = 10 * 1048576 # 10 MB RETRIES = 3 # Obtain links to files files = get_papyrus_links() # Handle exceptions - available_versions = list(files.keys()) + repos = list(files.keys()) + # Select the repo to download from + if repo.lower() not in repos: + raise ValueError(f'repo can only be one of [{", ".join(repos)}]') + available_versions = list(files[repo].keys()) if isinstance(version, list): for _version in version: if _version not in available_versions + ['latest', 'all']: @@ -96,7 +104,7 @@ def download_papyrus(outdir: Optional[str] = None, if 'unirep' in descriptors or 'all' in descriptors: downloads.add('proteins_unirep') # Determine total download size - total = sum(files[_version][ftype]['size'] for ftype in downloads) + total = sum(files[repo][_version][ftype]['size'] for ftype in downloads) if progress: print(f'Number of files to be donwloaded: {len(downloads)}\n' f'Total size: {tqdm.format_sizeof(total)}B') @@ -110,7 +118,7 @@ def download_papyrus(outdir: Optional[str] = None, if progress: pbar = tqdm(total=total, desc=f'Donwloading version {_version}', unit='B', unit_scale=True) for ftype in downloads: - download = files[_version][ftype] + download = files[repo][_version][ftype] dname, durl, dsize, dhash = download['name'], download['url'], download['size'], download['sha256'] # Determine path if ftype in ['2D_papyrus', '3D_papyrus', 'proteins', 'data_types', 'data_size', 'readme', 'license']: @@ -198,7 +206,7 @@ def remove_papyrus(outdir: Optional[str] = None, # Obtain links to files files = get_papyrus_links() # Handle exceptions - available_versions = list(files.keys()) + available_versions = list(files['zenodo'].keys()) if isinstance(version, list): for _version in version: if _version not in available_versions + ['latest', 'all']: @@ -288,7 +296,7 @@ def remove_papyrus(outdir: Optional[str] = None, total = 0 for i in range(len(removal) - 1, -1, -1): ftype = removal[i] - data = files[_version][ftype] + data = files['zenodo'][_version][ftype] dname, dsize = data['name'], data['size'] # Determine path if ftype in ['2D_papyrus', '3D_papyrus', 'proteins', 'data_types', 'data_size', 'readme', 'license']: @@ -311,7 +319,7 @@ def remove_papyrus(outdir: Optional[str] = None, if progress: pbar = tqdm(total=total, desc=f'Removing files from version {_version}', unit='B', unit_scale=True) for ftype in removal: - data = files[_version][ftype] + data = files['zenodo'][_version][ftype] dname, dsize = data['name'], data['size'] # Determine path if ftype in ['2D_papyrus', '3D_papyrus', 'proteins', 'data_types', 'data_size', 'readme', 'license']: diff --git a/src/papyrus_scripts/utils/links.json b/src/papyrus_scripts/utils/links.json index 830c584..4e4ab78 100644 --- a/src/papyrus_scripts/utils/links.json +++ b/src/papyrus_scripts/utils/links.json @@ -1,198 +1,398 @@ { - "05.4": { - "license": { - "name": "LICENSE.txt", - "url": "https://drive.google.com/uc?id=1J-7FJgb_ufPYQsv9uVUmwPZB1vvjUCtO&confirm=t", - "size": 20138, - "sha256": "3b2890eacd851373001c4a14623458e3adaf1b1967939aa9c38a318e28d61c00" + "zenodo": { + "05.4": { + "license": { + "name": "LICENSE.txt", + "url": "https://drive.google.com/uc?id=1J-7FJgb_ufPYQsv9uVUmwPZB1vvjUCtO&confirm=t", + "size": 20138, + "sha256": "3b2890eacd851373001c4a14623458e3adaf1b1967939aa9c38a318e28d61c00" + }, + "readme": { + "name": "README.txt", + "url": "https://drive.google.com/uc?id=1J5NaEs8TLQ9mn9OnUQuX1dVpzeiPZDvo&confirm=t", + "size": 8743, + "sha256": "f552ae0b58121b20c9aefcce0737e5f31240d72676dc9ec559f97585aceb33ad" + }, + "data_types": { + "name": "data_types.json", + "url": "https://drive.google.com/uc?id=1Fayrxjezw3WKIqUX3Jyjz_1zavmCP-ae&confirm=t", + "size": 450559, + "sha256": "d80a5810d99b62680ee1a214df5d5a30f505ec335a0c221194efb91d1c23913e" + }, + "data_size": { + "name": "data_size.json", + "url": "https://drive.google.com/uc?id=1IyQGMuwZ8D7cD7NCKr3s9Rh4vJf9dWC-&confirm=t", + "size": 299, + "sha256": "f52004854a6322df634594bd42823b0b1fdae9c1082f85164c071f46bdac8019" + }, + "2D_papyrus": { + "name": "05.4_combined_set_without_stereochemistry.tsv.xz", + "url": "https://drive.google.com/uc?id=137zOUqUpFFwYGFFpiXEfsAxkGBqUoL8f&confirm=t", + "size": 742110788, + "sha256": "1a1c946917f77d9a250a181c8ef19bea4d04871915e9e75a615893a2c514684e" + }, + "2D_structures": { + "name": "05.4_combined_2D_set_without_stereochemistry.sd.xz", + "url": "https://drive.google.com/uc?id=1ihzKOkYrOIrN3D4vUfXrOdDyRpekHfwP&confirm=t", + "size": 416640448, + "sha256": "4595f726daf12a784049f20e9f9464ed0287af3a22a27f2a919399c535f633fc" + }, + "3D_papyrus": { + "name": "05.4_combined_set_with_stereochemistry.tsv.xz", + "url": "https://drive.google.com/uc?id=1_givKTu7dKHbIn5xqIhanM2wKZFDVi53&confirm=t", + "size": 777395668, + "sha256": "56cf389030246d4525bb31cd3dfc9e5ab3afa9613535d1540c71f0f7426c778f" + }, + "3D_structures": { + "name": "05.4_combined_3D_set_with_stereochemistry.sd.xz", + "url": "https://drive.google.com/uc?id=1rhuztuSS4NllVbFOK_Ob7ifpDSvOV7ED&confirm=t", + "size": 446702556, + "sha256": "b0f04e066b7ac6b1e1f2a868ff0258b13bd8d3433023ff59c3af58317bfeb3e9" + }, + "2D_fingerprint": { + "name": "05.4_combined_2D_moldescs_ECFP6.tsv.xz", + "url": "https://drive.google.com/uc?id=1XGyFyxJqfSQu6OlM27hO5RAzh1zezW0Z&confirm=t", + "size": 141318356, + "sha256": "4ab781cc238107f7c48f1d866eea0e2114068b6512acf74932a5b21958c9ffe0" + }, + "3D_fingerprint": { + "name": "05.4_combined_3D_moldescs_E3FP.tsv.xz", + "url": "https://drive.google.com/uc?id=1dtyckIi3reC30YSwjMMxRUoYd9DpDZS-&confirm=t", + "size": 146751352, + "sha256": "2b89027dad8f4e59f007dd082664a7d2a491f4f79d112fb29f14565acedfe4d0" + }, + "2D_mordred": { + "name": "05.4_combined_2D_moldescs_mordred2D.tsv.xz", + "url": "https://drive.google.com/uc?id=13nr3O9_r7CckTIVk0GcZORb-qWZat_pa&confirm=t", + "size": 3085232504, + "sha256": "d15bca59f542a6c46528e4f131cb44d8bd6b21440ab139f4175f4327c15c39c6" + }, + "3D_mordred": { + "name": "05.4_combined_3D_moldescs_mordred3D.tsv.xz", + "url": "https://drive.google.com/uc?id=1pOKh29bZNrfiT-hZ4FOZCjrDXriFRmA9&confirm=t", + "size": 2996851908, + "sha256": "80fc4f9b2d0b89e68c289c44e9f4df78f4c08e5867cd414d6169a4e1344aead8" + }, + "2D_cddd": { + "name": "05.4_combined_2D_moldescs_CDDDs.tsv.xz", + "url": "https://drive.google.com/uc?id=1b1KuGN_i2oTD8NeL2uECpZbdhefOaeaa&confirm=t", + "size": 3770082588, + "sha256": "9bb0d9adba1b812aa05b6391ecbc3f0148f6ed37972a004b13772d08790a9bda" + }, + "2D_mold2": { + "name": "05.4_combined_2D_moldescs_mold2.tsv.xz", + "url": "https://drive.google.com/uc?id=1U6XVs80hfBcFHYRvcpFDq_Wu9KOujBSt&confirm=t", + "size": 1552425452, + "sha256": "bdfb0cbb6e9a3d1b62065808fa0e6ce238e04760df62e34ce4f15046810efd82" + }, + "proteins": { + "name": "05.4_combined_set_protein_targets.tsv.xz", + "url": "https://drive.google.com/uc?id=1hrSb8ouyD9F47ndiuMXlK-VmovrDThnV&confirm=t", + "size": 1701316, + "sha256": "5f49030509ce188a119910f16054558e1cdd1c70a22d2a1458ec4189f5d1a08e" + }, + "proteins_unirep": { + "name": "05.4_combined_prot_embeddings_unirep.tsv.xz", + "url": "https://drive.google.com/uc?id=1yYKakgrByeHGZ9PZV5xJbMKbnjM21udE&confirm=t", + "size": 138392528, + "sha256": "19aa0562c3b695883c5aa8c05ad0934c4b9b851a26550345940d92ed17f36b93" + } }, - "readme": { - "name": "README.txt", - "url": "https://drive.google.com/uc?id=1J5NaEs8TLQ9mn9OnUQuX1dVpzeiPZDvo&confirm=t", - "size": 8743, - "sha256": "f552ae0b58121b20c9aefcce0737e5f31240d72676dc9ec559f97585aceb33ad" - }, - "data_types": { - "name": "data_types.json", - "url": "https://drive.google.com/uc?id=1Fayrxjezw3WKIqUX3Jyjz_1zavmCP-ae&confirm=t", - "size": 450559, - "sha256": "d80a5810d99b62680ee1a214df5d5a30f505ec335a0c221194efb91d1c23913e" - }, - "data_size": { - "name": "data_size.json", - "url": "https://drive.google.com/uc?id=1IyQGMuwZ8D7cD7NCKr3s9Rh4vJf9dWC-&confirm=t", - "size": 299, - "sha256": "f52004854a6322df634594bd42823b0b1fdae9c1082f85164c071f46bdac8019" - }, - "2D_papyrus": { - "name": "05.4_combined_set_without_stereochemistry.tsv.xz", - "url": "https://drive.google.com/uc?id=137zOUqUpFFwYGFFpiXEfsAxkGBqUoL8f&confirm=t", - "size": 742110788, - "sha256": "1a1c946917f77d9a250a181c8ef19bea4d04871915e9e75a615893a2c514684e" - }, - "2D_structures": { - "name": "05.4_combined_2D_set_without_stereochemistry.sd.xz", - "url": "https://drive.google.com/uc?id=1ihzKOkYrOIrN3D4vUfXrOdDyRpekHfwP&confirm=t", - "size": 416640448, - "sha256": "4595f726daf12a784049f20e9f9464ed0287af3a22a27f2a919399c535f633fc" - }, - "3D_papyrus": { - "name": "05.4_combined_set_with_stereochemistry.tsv.xz", - "url": "https://drive.google.com/uc?id=1_givKTu7dKHbIn5xqIhanM2wKZFDVi53&confirm=t", - "size": 777395668, - "sha256": "56cf389030246d4525bb31cd3dfc9e5ab3afa9613535d1540c71f0f7426c778f" - }, - "3D_structures": { - "name": "05.4_combined_3D_set_with_stereochemistry.sd.xz", - "url": "https://drive.google.com/uc?id=1rhuztuSS4NllVbFOK_Ob7ifpDSvOV7ED&confirm=t", - "size": 446702556, - "sha256": "b0f04e066b7ac6b1e1f2a868ff0258b13bd8d3433023ff59c3af58317bfeb3e9" - }, - "2D_fingerprint": { - "name": "05.4_combined_2D_moldescs_ECFP6.tsv.xz", - "url": "https://drive.google.com/uc?id=1XGyFyxJqfSQu6OlM27hO5RAzh1zezW0Z&confirm=t", - "size": 141318356, - "sha256": "4ab781cc238107f7c48f1d866eea0e2114068b6512acf74932a5b21958c9ffe0" - }, - "3D_fingerprint": { - "name": "05.4_combined_3D_moldescs_E3FP.tsv.xz", - "url": "https://drive.google.com/uc?id=1dtyckIi3reC30YSwjMMxRUoYd9DpDZS-&confirm=t", - "size": 146751352, - "sha256": "2b89027dad8f4e59f007dd082664a7d2a491f4f79d112fb29f14565acedfe4d0" - }, - "2D_mordred": { - "name": "05.4_combined_2D_moldescs_mordred2D.tsv.xz", - "url": "https://drive.google.com/uc?id=13nr3O9_r7CckTIVk0GcZORb-qWZat_pa&confirm=t", - "size": 3085232504, - "sha256": "d15bca59f542a6c46528e4f131cb44d8bd6b21440ab139f4175f4327c15c39c6" - }, - "3D_mordred": { - "name": "05.4_combined_3D_moldescs_mordred3D.tsv.xz", - "url": "https://drive.google.com/uc?id=1pOKh29bZNrfiT-hZ4FOZCjrDXriFRmA9&confirm=t", - "size": 2996851908, - "sha256": "80fc4f9b2d0b89e68c289c44e9f4df78f4c08e5867cd414d6169a4e1344aead8" - }, - "2D_cddd": { - "name": "05.4_combined_2D_moldescs_CDDDs.tsv.xz", - "url": "https://drive.google.com/uc?id=1b1KuGN_i2oTD8NeL2uECpZbdhefOaeaa&confirm=t", - "size": 3770082588, - "sha256": "9bb0d9adba1b812aa05b6391ecbc3f0148f6ed37972a004b13772d08790a9bda" - }, - "2D_mold2": { - "name": "05.4_combined_2D_moldescs_mold2.tsv.xz", - "url": "https://drive.google.com/uc?id=1U6XVs80hfBcFHYRvcpFDq_Wu9KOujBSt&confirm=t", - "size": 1552425452, - "sha256": "bdfb0cbb6e9a3d1b62065808fa0e6ce238e04760df62e34ce4f15046810efd82" - }, - "proteins": { - "name": "05.4_combined_set_protein_targets.tsv.xz", - "url": "https://drive.google.com/uc?id=1hrSb8ouyD9F47ndiuMXlK-VmovrDThnV&confirm=t", - "size": 1701316, - "sha256": "5f49030509ce188a119910f16054558e1cdd1c70a22d2a1458ec4189f5d1a08e" - }, - "proteins_unirep": { - "name": "05.4_combined_prot_embeddings_unirep.tsv.xz", - "url": "https://drive.google.com/uc?id=1yYKakgrByeHGZ9PZV5xJbMKbnjM21udE&confirm=t", - "size": 138392528, - "sha256": "19aa0562c3b695883c5aa8c05ad0934c4b9b851a26550345940d92ed17f36b93" + "05.5": { + "license": { + "name": "LICENSE.txt", + "url": "https://drive.google.com/uc?id=1BxgAHXyskKoqeoVNigiqH2GTVJ5-B0GR&confirm=t", + "size": 20138, + "sha256": "3b2890eacd851373001c4a14623458e3adaf1b1967939aa9c38a318e28d61c00" + }, + "readme": { + "name": "README.txt", + "url": "https://zenodo.org/record/7019874/files/README.txt?download=1", + "size": 11092, + "sha256": "0af036c1d02b150f6402a53960a6e995611e66ee7724b61a21f58d3366ec8eda" + }, + "data_types": { + "name": "data_types.json", + "url": "https://drive.google.com/uc?id=19EIDDypF9GvCvXVcOjQ2k5ZDQ3wy4B0B&confirm=t", + "size": 450678, + "sha256": "d38f0b6b53f0450c5530b5bf44d8a7d0bb85417f22b7c818237e3346fe68149c" + }, + "data_size": { + "name": "data_size.json", + "url": "https://drive.google.com/uc?id=1z504RsrLxN3RJN4EfGXsHe50uAoEr2lK&confirm=t", + "size": 299, + "sha256": "058783ab4416771618002c6cc7bd4621fb75db86b541244793a565031f73942d" + }, + "2D_papyrus": { + "name": "05.5_combined_set_without_stereochemistry.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_set_without_stereochemistry.tsv.xz?download=1", + "size": 718601992, + "sha256": "04ecaea97c09d02dbde809ad99ea2127fc3997a4e3b200b56dee85c30801890a" + }, + "2D_structures": { + "name": "05.5_combined_2D_set_without_stereochemistry.sd.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_2D_set_without_stereochemistry.sd.xz?download=1", + "size": 399767580, + "sha256": "2e088ca662c5c33c5fc018c42c9c21e918ec167f1129a0a11fbf9c72888e8be6" + }, + "3D_papyrus": { + "name": "05.5_combined_set_with_stereochemistry.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_set_with_stereochemistry.tsv.xz?download=1", + "size": 690498416, + "sha256": "822aca70ccf4c19879ae45dfa16de5fc29c3ee08b25739e7a087899652af7dd9" + }, + "3D_structures": { + "name": "05.5_combined_3D_set_with_stereochemistry.sd.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_3D_set_with_stereochemistry.sd.xz?download=1", + "size": 492426264, + "sha256": "a4a5355ffc56de8d914c2ad281d10c227171c27e4d6c250daad14a16280cf136" + }, + "2D_fingerprint": { + "name": "05.5_combined_2D_moldescs_ECFP6.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_2D_moldescs_ECFP6.tsv.xz?download=1", + "size": 97818228, + "sha256": "3d626b4295cfbe73877157d8eea84b911a3cb60bf9571165d88c00cc0b0880d2" + }, + "3D_fingerprint": { + "name": "05.5_combined_3D_moldescs_E3FP.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_3D_moldescs_E3FP.tsv.xz?download=1", + "size": 114052016, + "sha256": "446fe36d50487f29a2d7402a53cc661097e884dc0df8ffd278646dba6708cb65" + }, + "2D_mordred": { + "name": "05.5_combined_2D_moldescs_mordred2D.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_2D_moldescs_mordred2D.tsv.xz?download=1", + "size": 2936434876, + "sha256": "bcef94b1c04a1e7d8f9da11ad87e598e19932548a8ea4f00029c2f3a89672ff4" + }, + "3D_mordred": { + "name": "05.5_combined_3D_moldescs_mordred3D.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_3D_moldescs_mordred3D.tsv.xz?download=1", + "size": 3206020732, + "sha256": "e6ffd0858f85217b57c4a88619e5f41d7f6bae16a9948612872162e54d3231dc" + }, + "2D_cddd": { + "name": "05.5_combined_2D_moldescs_CDDDs.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_2D_moldescs_CDDDs.tsv.xz?download=1", + "size": 3775676256, + "sha256": "8421d973b4eb119f0739506a0b20ba9508356df97d4673e1c170e871cd134983" + }, + "2D_mold2": { + "name": "05.5_combined_2D_moldescs_mold2.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_2D_moldescs_mold2.tsv.xz?download=1", + "size": 1553510028, + "sha256": "0fd1c2b3869c5fa749c21ddd70c5dff621974eccafb8e04fd6f95f3b37242058" + }, + "proteins": { + "name": "05.5_combined_set_protein_targets.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_set_protein_targets.tsv.xz?download=1", + "size": 1710756, + "sha256": "d8f2cbee8b9849f7c3664fe7e8165c5abf785d374c36a8f151a6ec38fd582d80" + }, + "proteins_unirep": { + "name": "05.5_combined_prot_embeddings_unirep.tsv.xz", + "url": "https://zenodo.org/record/7019874/files/05.5_combined_prot_embeddings_unirep.tsv.xz?download=1", + "size": 128869632, + "sha256": "9f1fce00e77563481eafc44405f9dc8188d5669ed93cafaee256c0208ca135b8" + } } }, - "05.5": { - "license": { - "name": "LICENSE.txt", - "url": "https://drive.google.com/uc?id=1BxgAHXyskKoqeoVNigiqH2GTVJ5-B0GR&confirm=t", - "size": 20138, - "sha256": "3b2890eacd851373001c4a14623458e3adaf1b1967939aa9c38a318e28d61c00" - }, - "readme": { - "name": "README.txt", - "url": "https://drive.google.com/uc?id=12ydPZ3G9Nd4UX9U_yS230sknUwQkptd3&confirm=t", - "size": 8962, - "sha256": "def789eac96b38ad4074f1b2defbe204f74b7b45349ff6ed37034a65f8527782" - }, - "data_types": { - "name": "data_types.json", - "url": "https://drive.google.com/uc?id=19EIDDypF9GvCvXVcOjQ2k5ZDQ3wy4B0B&confirm=t", - "size": 450678, - "sha256": "d38f0b6b53f0450c5530b5bf44d8a7d0bb85417f22b7c818237e3346fe68149c" - }, - "data_size": { - "name": "data_size.json", - "url": "https://drive.google.com/uc?id=1z504RsrLxN3RJN4EfGXsHe50uAoEr2lK&confirm=t", - "size": 299, - "sha256": "058783ab4416771618002c6cc7bd4621fb75db86b541244793a565031f73942d" - }, - "2D_papyrus": { - "name": "05.5_combined_set_without_stereochemistry.tsv.xz", - "url": "https://drive.google.com/uc?id=15zbhi5S8e-xFe-V3KJhqPPaMCz00dVrV&confirm=t", - "size": 718601992, - "sha256": "04ecaea97c09d02dbde809ad99ea2127fc3997a4e3b200b56dee85c30801890a" - }, - "2D_structures": { - "name": "05.5_combined_2D_set_without_stereochemistry.sd.xz", - "url": "https://drive.google.com/uc?id=1FiIe5vytjf5aUkmuvwRAMBHxvZIbhgML&confirm=t", - "size": 399767580, - "sha256": "2e088ca662c5c33c5fc018c42c9c21e918ec167f1129a0a11fbf9c72888e8be6" - }, - "3D_papyrus": { - "name": "05.5_combined_set_with_stereochemistry.tsv.xz", - "url": "https://drive.google.com/uc?id=1d4zjI8FGIYi6hQkigNKs9bxRGrQgwLp9&confirm=t", - "size": 690498416, - "sha256": "822aca70ccf4c19879ae45dfa16de5fc29c3ee08b25739e7a087899652af7dd9" - }, - "3D_structures": { - "name": "05.5_combined_3D_set_with_stereochemistry.sd.xz", - "url": "https://drive.google.com/uc?id=1s4ShxWrTGRFa8DRkrpKw-4N-x-JRnlrI&confirm=t", - "size": 492426264, - "sha256": "a4a5355ffc56de8d914c2ad281d10c227171c27e4d6c250daad14a16280cf136" - }, - "2D_fingerprint": { - "name": "05.5_combined_2D_moldescs_ECFP6.tsv.xz", - "url": "https://drive.google.com/uc?id=10DpfcfVXaOVwPUOs-Qde2rUfS4M1kOfi&confirm=t", - "size": 97818228, - "sha256": "3d626b4295cfbe73877157d8eea84b911a3cb60bf9571165d88c00cc0b0880d2" - }, - "3D_fingerprint": { - "name": "05.5_combined_3D_moldescs_E3FP.tsv.xz", - "url": "https://drive.google.com/uc?id=1E6nw2WhVJGwRIOVif005LwWlt9shxGLn&confirm=t", - "size": 114052016, - "sha256": "446fe36d50487f29a2d7402a53cc661097e884dc0df8ffd278646dba6708cb65" - }, - "2D_mordred": { - "name": "05.5_combined_2D_moldescs_mordred2D.tsv.xz", - "url": "https://drive.google.com/uc?id=1D-Uc7tKrfuDY_Cq_NSVVqxC7mrVGQvzO&confirm=t", - "size": 2936434876, - "sha256": "bcef94b1c04a1e7d8f9da11ad87e598e19932548a8ea4f00029c2f3a89672ff4" - }, - "3D_mordred": { - "name": "05.5_combined_3D_moldescs_mordred3D.tsv.xz", - "url": "https://drive.google.com/uc?id=1v-ibHAlQlhJrmEXwbmQ1rsClcyC_vV2s&confirm=t", - "size": 3206020732, - "sha256": "e6ffd0858f85217b57c4a88619e5f41d7f6bae16a9948612872162e54d3231dc" - }, - "2D_cddd": { - "name": "05.5_combined_2D_moldescs_CDDDs.tsv.xz", - "url": "https://drive.google.com/uc?id=1vQvmDKoByh5vfKoxTPgjrgDLmZliFU0I&confirm=t", - "size": 3775676256, - "sha256": "8421d973b4eb119f0739506a0b20ba9508356df97d4673e1c170e871cd134983" - }, - "2D_mold2": { - "name": "05.5_combined_2D_moldescs_mold2.tsv.xz", - "url": "https://drive.google.com/uc?id=1J65aug2hSUCKv-vCUZZ-2BeB05E6ibMD&confirm=t", - "size": 1553510028, - "sha256": "0fd1c2b3869c5fa749c21ddd70c5dff621974eccafb8e04fd6f95f3b37242058" - }, - "proteins": { - "name": "05.5_combined_set_protein_targets.tsv.xz", - "url": "https://drive.google.com/uc?id=1A7XDndNywq_g6g0gdy3LR8PGvjXgYf_Y&confirm=t", - "size": 1710756, - "sha256": "d8f2cbee8b9849f7c3664fe7e8165c5abf785d374c36a8f151a6ec38fd582d80" + "googledrive": { + "05.4": { + "license": { + "name": "LICENSE.txt", + "url": "https://drive.google.com/uc?id=1J-7FJgb_ufPYQsv9uVUmwPZB1vvjUCtO&confirm=t", + "size": 20138, + "sha256": "3b2890eacd851373001c4a14623458e3adaf1b1967939aa9c38a318e28d61c00" + }, + "readme": { + "name": "README.txt", + "url": "https://drive.google.com/uc?id=1J5NaEs8TLQ9mn9OnUQuX1dVpzeiPZDvo&confirm=t", + "size": 8743, + "sha256": "f552ae0b58121b20c9aefcce0737e5f31240d72676dc9ec559f97585aceb33ad" + }, + "data_types": { + "name": "data_types.json", + "url": "https://drive.google.com/uc?id=1Fayrxjezw3WKIqUX3Jyjz_1zavmCP-ae&confirm=t", + "size": 450559, + "sha256": "d80a5810d99b62680ee1a214df5d5a30f505ec335a0c221194efb91d1c23913e" + }, + "data_size": { + "name": "data_size.json", + "url": "https://drive.google.com/uc?id=1IyQGMuwZ8D7cD7NCKr3s9Rh4vJf9dWC-&confirm=t", + "size": 299, + "sha256": "f52004854a6322df634594bd42823b0b1fdae9c1082f85164c071f46bdac8019" + }, + "2D_papyrus": { + "name": "05.4_combined_set_without_stereochemistry.tsv.xz", + "url": "https://drive.google.com/uc?id=137zOUqUpFFwYGFFpiXEfsAxkGBqUoL8f&confirm=t", + "size": 742110788, + "sha256": "1a1c946917f77d9a250a181c8ef19bea4d04871915e9e75a615893a2c514684e" + }, + "2D_structures": { + "name": "05.4_combined_2D_set_without_stereochemistry.sd.xz", + "url": "https://drive.google.com/uc?id=1ihzKOkYrOIrN3D4vUfXrOdDyRpekHfwP&confirm=t", + "size": 416640448, + "sha256": "4595f726daf12a784049f20e9f9464ed0287af3a22a27f2a919399c535f633fc" + }, + "3D_papyrus": { + "name": "05.4_combined_set_with_stereochemistry.tsv.xz", + "url": "https://drive.google.com/uc?id=1_givKTu7dKHbIn5xqIhanM2wKZFDVi53&confirm=t", + "size": 777395668, + "sha256": "56cf389030246d4525bb31cd3dfc9e5ab3afa9613535d1540c71f0f7426c778f" + }, + "3D_structures": { + "name": "05.4_combined_3D_set_with_stereochemistry.sd.xz", + "url": "https://drive.google.com/uc?id=1rhuztuSS4NllVbFOK_Ob7ifpDSvOV7ED&confirm=t", + "size": 446702556, + "sha256": "b0f04e066b7ac6b1e1f2a868ff0258b13bd8d3433023ff59c3af58317bfeb3e9" + }, + "2D_fingerprint": { + "name": "05.4_combined_2D_moldescs_ECFP6.tsv.xz", + "url": "https://drive.google.com/uc?id=1XGyFyxJqfSQu6OlM27hO5RAzh1zezW0Z&confirm=t", + "size": 141318356, + "sha256": "4ab781cc238107f7c48f1d866eea0e2114068b6512acf74932a5b21958c9ffe0" + }, + "3D_fingerprint": { + "name": "05.4_combined_3D_moldescs_E3FP.tsv.xz", + "url": "https://drive.google.com/uc?id=1dtyckIi3reC30YSwjMMxRUoYd9DpDZS-&confirm=t", + "size": 146751352, + "sha256": "2b89027dad8f4e59f007dd082664a7d2a491f4f79d112fb29f14565acedfe4d0" + }, + "2D_mordred": { + "name": "05.4_combined_2D_moldescs_mordred2D.tsv.xz", + "url": "https://drive.google.com/uc?id=13nr3O9_r7CckTIVk0GcZORb-qWZat_pa&confirm=t", + "size": 3085232504, + "sha256": "d15bca59f542a6c46528e4f131cb44d8bd6b21440ab139f4175f4327c15c39c6" + }, + "3D_mordred": { + "name": "05.4_combined_3D_moldescs_mordred3D.tsv.xz", + "url": "https://drive.google.com/uc?id=1pOKh29bZNrfiT-hZ4FOZCjrDXriFRmA9&confirm=t", + "size": 2996851908, + "sha256": "80fc4f9b2d0b89e68c289c44e9f4df78f4c08e5867cd414d6169a4e1344aead8" + }, + "2D_cddd": { + "name": "05.4_combined_2D_moldescs_CDDDs.tsv.xz", + "url": "https://drive.google.com/uc?id=1b1KuGN_i2oTD8NeL2uECpZbdhefOaeaa&confirm=t", + "size": 3770082588, + "sha256": "9bb0d9adba1b812aa05b6391ecbc3f0148f6ed37972a004b13772d08790a9bda" + }, + "2D_mold2": { + "name": "05.4_combined_2D_moldescs_mold2.tsv.xz", + "url": "https://drive.google.com/uc?id=1U6XVs80hfBcFHYRvcpFDq_Wu9KOujBSt&confirm=t", + "size": 1552425452, + "sha256": "bdfb0cbb6e9a3d1b62065808fa0e6ce238e04760df62e34ce4f15046810efd82" + }, + "proteins": { + "name": "05.4_combined_set_protein_targets.tsv.xz", + "url": "https://drive.google.com/uc?id=1hrSb8ouyD9F47ndiuMXlK-VmovrDThnV&confirm=t", + "size": 1701316, + "sha256": "5f49030509ce188a119910f16054558e1cdd1c70a22d2a1458ec4189f5d1a08e" + }, + "proteins_unirep": { + "name": "05.4_combined_prot_embeddings_unirep.tsv.xz", + "url": "https://drive.google.com/uc?id=1yYKakgrByeHGZ9PZV5xJbMKbnjM21udE&confirm=t", + "size": 138392528, + "sha256": "19aa0562c3b695883c5aa8c05ad0934c4b9b851a26550345940d92ed17f36b93" + } }, - "proteins_unirep": { - "name": "05.5_combined_prot_embeddings_unirep.tsv.xz", - "url": "https://drive.google.com/uc?id=1Bh6yxiwUZK06dHwmEB6jVcZyc2E1ZJC3&confirm=t", - "size": 128869632, - "sha256": "9f1fce00e77563481eafc44405f9dc8188d5669ed93cafaee256c0208ca135b8" + "05.5": { + "license": { + "name": "LICENSE.txt", + "url": "https://drive.google.com/uc?id=1BxgAHXyskKoqeoVNigiqH2GTVJ5-B0GR&confirm=t", + "size": 20138, + "sha256": "3b2890eacd851373001c4a14623458e3adaf1b1967939aa9c38a318e28d61c00" + }, + "readme": { + "name": "README.txt", + "url": "https://drive.google.com/uc?id=12ydPZ3G9Nd4UX9U_yS230sknUwQkptd3&confirm=t", + "size": 8962, + "sha256": "def789eac96b38ad4074f1b2defbe204f74b7b45349ff6ed37034a65f8527782" + }, + "data_types": { + "name": "data_types.json", + "url": "https://drive.google.com/uc?id=19EIDDypF9GvCvXVcOjQ2k5ZDQ3wy4B0B&confirm=t", + "size": 450678, + "sha256": "d38f0b6b53f0450c5530b5bf44d8a7d0bb85417f22b7c818237e3346fe68149c" + }, + "data_size": { + "name": "data_size.json", + "url": "https://drive.google.com/uc?id=1z504RsrLxN3RJN4EfGXsHe50uAoEr2lK&confirm=t", + "size": 299, + "sha256": "058783ab4416771618002c6cc7bd4621fb75db86b541244793a565031f73942d" + }, + "2D_papyrus": { + "name": "05.5_combined_set_without_stereochemistry.tsv.xz", + "url": "https://drive.google.com/uc?id=15zbhi5S8e-xFe-V3KJhqPPaMCz00dVrV&confirm=t", + "size": 718601992, + "sha256": "04ecaea97c09d02dbde809ad99ea2127fc3997a4e3b200b56dee85c30801890a" + }, + "2D_structures": { + "name": "05.5_combined_2D_set_without_stereochemistry.sd.xz", + "url": "https://drive.google.com/uc?id=1FiIe5vytjf5aUkmuvwRAMBHxvZIbhgML&confirm=t", + "size": 399767580, + "sha256": "2e088ca662c5c33c5fc018c42c9c21e918ec167f1129a0a11fbf9c72888e8be6" + }, + "3D_papyrus": { + "name": "05.5_combined_set_with_stereochemistry.tsv.xz", + "url": "https://drive.google.com/uc?id=1d4zjI8FGIYi6hQkigNKs9bxRGrQgwLp9&confirm=t", + "size": 690498416, + "sha256": "822aca70ccf4c19879ae45dfa16de5fc29c3ee08b25739e7a087899652af7dd9" + }, + "3D_structures": { + "name": "05.5_combined_3D_set_with_stereochemistry.sd.xz", + "url": "https://drive.google.com/uc?id=1s4ShxWrTGRFa8DRkrpKw-4N-x-JRnlrI&confirm=t", + "size": 492426264, + "sha256": "a4a5355ffc56de8d914c2ad281d10c227171c27e4d6c250daad14a16280cf136" + }, + "2D_fingerprint": { + "name": "05.5_combined_2D_moldescs_ECFP6.tsv.xz", + "url": "https://drive.google.com/uc?id=10DpfcfVXaOVwPUOs-Qde2rUfS4M1kOfi&confirm=t", + "size": 97818228, + "sha256": "3d626b4295cfbe73877157d8eea84b911a3cb60bf9571165d88c00cc0b0880d2" + }, + "3D_fingerprint": { + "name": "05.5_combined_3D_moldescs_E3FP.tsv.xz", + "url": "https://drive.google.com/uc?id=1E6nw2WhVJGwRIOVif005LwWlt9shxGLn&confirm=t", + "size": 114052016, + "sha256": "446fe36d50487f29a2d7402a53cc661097e884dc0df8ffd278646dba6708cb65" + }, + "2D_mordred": { + "name": "05.5_combined_2D_moldescs_mordred2D.tsv.xz", + "url": "https://drive.google.com/uc?id=1D-Uc7tKrfuDY_Cq_NSVVqxC7mrVGQvzO&confirm=t", + "size": 2936434876, + "sha256": "bcef94b1c04a1e7d8f9da11ad87e598e19932548a8ea4f00029c2f3a89672ff4" + }, + "3D_mordred": { + "name": "05.5_combined_3D_moldescs_mordred3D.tsv.xz", + "url": "https://drive.google.com/uc?id=1v-ibHAlQlhJrmEXwbmQ1rsClcyC_vV2s&confirm=t", + "size": 3206020732, + "sha256": "e6ffd0858f85217b57c4a88619e5f41d7f6bae16a9948612872162e54d3231dc" + }, + "2D_cddd": { + "name": "05.5_combined_2D_moldescs_CDDDs.tsv.xz", + "url": "https://drive.google.com/uc?id=1vQvmDKoByh5vfKoxTPgjrgDLmZliFU0I&confirm=t", + "size": 3775676256, + "sha256": "8421d973b4eb119f0739506a0b20ba9508356df97d4673e1c170e871cd134983" + }, + "2D_mold2": { + "name": "05.5_combined_2D_moldescs_mold2.tsv.xz", + "url": "https://drive.google.com/uc?id=1J65aug2hSUCKv-vCUZZ-2BeB05E6ibMD&confirm=t", + "size": 1553510028, + "sha256": "0fd1c2b3869c5fa749c21ddd70c5dff621974eccafb8e04fd6f95f3b37242058" + }, + "proteins": { + "name": "05.5_combined_set_protein_targets.tsv.xz", + "url": "https://drive.google.com/uc?id=1A7XDndNywq_g6g0gdy3LR8PGvjXgYf_Y&confirm=t", + "size": 1710756, + "sha256": "d8f2cbee8b9849f7c3664fe7e8165c5abf785d374c36a8f151a6ec38fd582d80" + }, + "proteins_unirep": { + "name": "05.5_combined_prot_embeddings_unirep.tsv.xz", + "url": "https://drive.google.com/uc?id=1Bh6yxiwUZK06dHwmEB6jVcZyc2E1ZJC3&confirm=t", + "size": 128869632, + "sha256": "9f1fce00e77563481eafc44405f9dc8188d5669ed93cafaee256c0208ca135b8" + } } } -} \ No newline at end of file +}