conformer-generation

Here are 2 public repositories matching this topic...

zestym3m3s / QueueTY

QueueTY (pronounced Cutie, short for Queue, Thank You) is a program that enables users to automate computational calculations of molecules using Vconf, turbomole and COSMOtherm.

automation chemistry sge computational-chemistry turbomole conformers pfas comptox conformer-generation cosmotherm vconf queuety

Updated Nov 21, 2024
Python

EPiCs-group / epic-mace

Star

Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.

stereomer-searching conformer-generation metal-complexes

Updated Sep 30, 2024
Python

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