Workflows

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