UnixJunkie / molenc

MolEnc: a molecular encoder using rdkit and OCaml.

consider smi2sdf3d for confgen in molenc_ligprep.sh

UnixJunkie opened this issue 2 years ago · comments

François Bérenger commented 2 years ago

some rdkit-based script for confgen; https://github.com/UnixJunkie/smi2sdf3d