Utilities to programmatically query the PubChem database
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Aug 30, 2024 - Julia
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pubchem-database
Here are 6 public repositories matching this topic...
A collection of Alfred workflows
macos alfred alfred-workflow fritzbox smart-home pubchem simpsons devonagent pubchem-database molar-mass
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Dec 1, 2024 - Shell
Identifying Drugs similar to prednisone for the treatment of Autoimmune Pancreatitis. Tools such as RDKit, KNIME are used, Datasets are extracted for reference and analysis from PubChem. The goal of this project to explore potential drug alternatives using computational tools like KNIME.
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Nov 30, 2024
chemistry metabolomics mass-spectrometry lcms metabolomics-database xcalibur pubchem-database exactmass
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Jul 11, 2021 - HTML
A Python script predicting pIC50 values of compounds obtained from the ChEMBL database against the target protein, aromatase. The molecular descriptor used in this script is PubChem fingerprint.
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Oct 21, 2022 - Jupyter Notebook
Extracting SMILE Structure and IUPAC Name of Drugs from PubChem using Drug Names
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Feb 21, 2023 - Jupyter Notebook
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