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esigen
esigen Public archiveForked from insilichem/esigen
📝✨ Generate supporting information documents for your computational chemistry manuscripts
JavaScript 2
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anagostic_contra-electrostatic_H-bonds
anagostic_contra-electrostatic_H-bonds PublicA repo for the xyz files from the paper "Mapping C-H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions".
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TSCoDe
TSCoDe PublicForked from ntampellini/TSCoDe
TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding poses precisely in an automated way. It is thought as a too…
Python 2
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xtb-gaussian
xtb-gaussian PublicForked from aspuru-guzik-group/xtb-gaussian
A wrapper to run xtb inside Gaussian.
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applied-ai-for-materials
applied-ai-for-materials PublicForked from WardLT/applied-ai-for-materials
Course materials for "Applied AI for Materials Science and Engineering"
Jupyter Notebook 1
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chatgpt-retrieval-plugin
chatgpt-retrieval-plugin PublicForked from openai/chatgpt-retrieval-plugin
The ChatGPT Retrieval Plugin lets you easily search and find personal or work documents by asking questions in everyday language.
Python 1
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