1, change the total charge comparison threshold from 1e-3 to 1e-2. 2, add erc score (charge score) to DBMolecules database. 3, output the pickle file containing DBMolecules database with graph info. 4, add radial graphing option (changes in both dbmol.py and graphgen.py).
1, change the total charge comparison threshold from 1e-3 to 1e-2. 2, add erc score (charge score) to DBMolecules database. 3, output the pickle file containing DBMolecules database with graph info. 4, add radial graphing option (changes in both dbmol.py and graphgen.py).

MobleyLab/Lomap,nividic/Lomap,MobleyLab/Lomap