JacksonBurns
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fastsolv Public
fastsolv python package, website, and paper code
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neural-pairwise-regression Public
Pairwise Difference Learning with Neural Networks
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mordred-community Public
Forked from mordred-descriptor/mordredCommunity-Maintained Version of mordred
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astartes Public
Better Data Splits for Machine Learning
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polaris Public
Forked from polaris-hub/polarisFoster the development of impactful AI models in drug discovery.
Python Apache License 2.0 UpdatedJan 31, 2025 -
fastprop Public
Fast Molecular Property Prediction with mordredcommunity
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py2opsin Public
Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
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chemprop Public
Forked from chemprop/chempropMessage Passing Neural Networks for Molecule Property Prediction
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molecule-resolver Public
Forked from MoleculeResolver/molecule-resolverFind the structures for molecules
Python MIT License UpdatedDec 2, 2024 -
RMG-Py Public
Forked from ReactionMechanismGenerator/RMG-PyPython version of the amazing Reaction Mechanism Generator (RMG).
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transformer-cnn Public
Forked from bigchem/transformer-cnnTransformer CNN for QSAR/QSPR modelling
Python UpdatedNov 18, 2024 -
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despasito Public
Forked from Santiso-Group/despasitoDESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output
Python BSD 3-Clause "New" or "Revised" License UpdatedNov 11, 2024 -
rmgdb Public
The ReactionMechanismGenerator Database Standard and Database
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AIMSim Public
Forked from VlachosGroup/AIMSimA Python toolbox to work with molecular similarity
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ChemPlot Public
Forked from mcsorkun/ChemPlotA python package for chemical space visualization.
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scikit-dimension Public
Forked from scikit-learn-contrib/scikit-dimensionA Python package for intrinsic dimension estimation
Python BSD 3-Clause "New" or "Revised" License UpdatedJul 8, 2024 -
fastprop_llompart Public
fastprop on AqSolDBc and OChemCurated
Jupyter Notebook MIT License UpdatedJun 24, 2024 -
RMG-actually-a-database Public
Forked from ReactionMechanismGenerator/RMG-databaseThe actual database of chemical parameters used with Reaction Mechanism Generator
Python MIT License UpdatedJun 14, 2024 -
py2sambvca Public
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
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show-me Public
Forked from TomasTomecek/show-meShow me my GitHub contributions!
Python MIT License UpdatedMar 13, 2024 -
pyEQL Public
Forked from KingsburyLab/pyEQLA Python library for solution chemistry
Python Other UpdatedFeb 25, 2024 -
TDC Public
Forked from mims-harvard/TDCTherapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Jupyter Notebook MIT License UpdatedFeb 6, 2024 -
rmgdft Public
Forked from RMGDFT/rmgdftRMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
C++ GNU General Public License v2.0 UpdatedJan 26, 2024 -
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blank-python-project Public template
Blank Python Project with Tests, Docs, Examples, GitHub Actions, and Packaging
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padelpy Public
Forked from ecrl/padelpyA Python wrapper for PaDEL-Descriptor software
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Crow Public archive
Crow Really Outta Work - User Friendly GUI for High Throughput Experimentation Automation