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polaris-baseline Public
Notebooks with the code I used for my entries in the Polaris x ASAP antiviral challenge
Jupyter Notebook MIT License UpdatedMar 12, 2025 -
lacan Public
LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering
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ECFPinvert Public
Algorithmic inversion of extended connectivity fingerprints (ECFP)
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UGM_2024 Public
Forked from rdkit/UGM_202413th RDKit UGM. 11-13 September in Zurich, Switzerland
Jupyter Notebook UpdatedSep 17, 2024 -
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rdkit Public
Forked from rdkit/rdkitThe official sources for the RDKit library
HTML BSD 3-Clause "New" or "Revised" License UpdatedNov 6, 2023 -
QSPRpred Public
Forked from CDDLeiden/QSPRpredA tool for creating Quantitative Structure Property Relationship (QSPR) models.
Jupyter Notebook MIT License UpdatedOct 27, 2023 -
XGBlogS Public
quick and dirty logS approximation with xgboost
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tinygenerator Public
ultra compact random molecule generator
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RiFF Public
Reaction-informed Fusion of Fragments (RiFF
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cross-correlation Public
A simple python implementation of a discrete cross-correlation like score to assess similarity between raw XRPD patterns.
Python GNU General Public License v3.0 UpdatedJun 3, 2020
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