MassSpecBlocks: Database of Sequences and Building Blocks of Microbial Metabolites for Mass Spectra Analysis is an open-source web application to manage own user databases of chemical structures like NRPs and to find structures on other chemical projects like Pubchem, ChemSpider, Norine, ChEBI, COCONUT and NP Atlas. The application provides an export format for open source program CycloBranch from Jiří Novák (Laboratory of Molecular Structure Characterization - Academy of Sciences of the Czech Republic).
Application has separated frontend and backend. Frontend is developed in React with typescript and has its own frontend repo. Backend is written in PHP with Symfony framework, backend repo. Application is developed for Mysql 8 /MariaDB 10, but when using Symfony you can create your migrations for another database. The application uses many other libraries like SmilesDrawer from Daniel Probst to draw chemical structures from SMILES format or JSME from Peter Ertl and Bruno Bienfait to editing chemical structures. Application is based on previous application Bbdgnc. The application was developed within the diploma thesis MassSpecBlocks: MassSpecBlocks: Database of Sequences and Building Blocks of Microbial Metabolites for Mass Spectra Analysis, Jan Přívratský, FIT CTU Prague, 2021. Supervisor Jiří Novák If you want to cite us, please use a 10.1186/s13321-021-00530-2.
Application Tutorial.md or a video Tutorial on Youtube.
Documentation of the database structures is in DataModelDescription.md.
How to run application localy for development is described in Local.md.
Documentation of the deployment to server is in Deploy.md.
When you approach to /rest/doc on backend there is a documentation page for REST API.
There is a tutorial to obtain ChemSpider API key.
Latest version is Alpa 1.0.2 Alpa backend and 1.0.2 Alpa frontend, compatibile with SmilesDrawer 2.1.6 Evenstar
More info about version compatibility you can find in file Version.md