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openbabel/openbabel

Open Babel is a chemical toolbox for working with chemical data and cheminformatics.

1.3K
Experimental
C++
Databases
CLI Tools
#chemical-data#cheminformatics#cli

mims-harvard/TDC

A multimodal framework for drug discovery and therapeutic science research.

1.2K
Experimental
Jupyter Notebook
LLM Frameworks
Databases
#bioinformatics#cheminformatics#drug-discovery

PatWalters/practical_cheminformatics_tutorials

A collection of tutorials and example code for practical cheminformatics tasks.

1.2K
Stable
Jupyter Notebook
Tutorials & Courses
Databases
#cheminformatics#chemistry#data-analysis

lightaime/deep_gcns_torch

A PyTorch library for Deep Graph Convolutional Networks (DeepGCNs) and other graph neural network models.

1.2K
Archived
Python
Graph Neural Networks
Databases
PyTorch
#graph-neural-networks#geometric-deep-learning#3d-point-clouds

scipipe/scipipe

Robust and flexible pipeline tool for scientific and bioinformatics workflows written in Go.

1.1K
Archived
Go
API Frameworks
Pipelines
#bioinformatics#workflow#pipeline

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