search

choderalab / espaloma_charge

Standalone charge assignment from Espaloma framework.
MIT License
35 stars 5 forks source link

0 charge for Hydrogens #29

Open linpei26 opened 7 months ago

linpei26 commented 7 months ago

Hi! I am so happy to find this tool. Here is a simple question: I test espaloma_charge + antechamber on a small molecule but found charges were 0 for all hydrogens. As a comparison, using antechamber alone assign positive charges to all Hs. The SMILES is CC(C)(C)c1ccc(cc1)c2nnc(o2)c3cccc(c3O)OC ZINC001252803730_1 Could you please take a look? Thank you!

mikemhenry commented 7 months ago

@linpei26 Could you post the output of conda list? and also post the script you are using? Thanks!