2.2.7 is available · isayevlab Auto3D_pkg · Discussion #68 · GitHub

LiuCMU
Jan 31, 2024
Maintainer

this update solves the following issues:

Swap date and name in the folder name
handle IDs with underscore
remove unnecessary variables atom_list and num_atomsin

Auto3D_pkg/src/Auto3D/isomer_engine.py

Line 156 in 3e68528

def conformer_func(self, smi_name):

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