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dgl-lifesci
dgl-lifesci PublicForked from awslabs/dgl-lifesci
Python package for graph neural networks in chemistry and biology
Python
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mol2vec
mol2vec PublicForked from samoturk/mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
Python
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rd_filters
rd_filters PublicForked from PatWalters/rd_filters
A script to run structural alerts using the RDKit and ChEMBL
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razi
razi PublicForked from rvianello/razi
A cheminformatics extension for the SQLAlchemy database toolkit.
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pyclickup
pyclickup PublicForked from jpetrucciani/pyclickup
a python library for accessing the ClickUp api
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Scikit-learn compatible library for molecular fingerprints and chemoinformatics
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A Euclidean diffusion model for structure-based drug design.
- razi Public Forked from rvianello/razi
A cheminformatics extension for the SQLAlchemy database toolkit.
- pkasolver Public Forked from mayrf/pkasolver
toolkit for prediction pKa values of small molecules via graph convolutional networks
- dgl-lifesci Public Forked from awslabs/dgl-lifesci
Python package for graph neural networks in chemistry and biology
- rd_filters Public Forked from PatWalters/rd_filters
A script to run structural alerts using the RDKit and ChEMBL
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