Backend workflow scripts for the Pitt Quantum Repository (http://pqr.pitt.edu/)
First off, get yourself some molecules:
- cd pubchem/; sh get-mesh # wait while ~90,000 entries are downloaded
- cd sources/; sh get-sources # wait
These scripts will download a set of source molecules:
- The subset of PubChem compounds with MeSH terms
- The PDB ligand database
- The MMFF94 validation set
- The Blue Obelisk "chemical structure" set (~550 molecules in v2.2)
The scripts are mainly in Python (with some shell script).
pip install chemspipy pip install pubchempy