Chemical intuition for surface science in a package.
dataset-generation atomistic-simulations surface-detection smiles-strings atomistic-modelling conformer-generation
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Dec 9, 2025 - Python
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conformer-generation
Here are 4 public repositories matching this topic...
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
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Nov 21, 2024 - Python
A lightweight C++ command-line tool to convert SMILES strings to PDB files with conformer generation using RDKit
chemistry cpp cheminformatics structural-biology pdb computational-chemistry rdkit drug-design smiles molecular-modeling small-molecules conformer-generation
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Dec 12, 2025 - C++
Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.
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Sep 30, 2024 - Python
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