Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Repository Index
47,133 repositories indexed
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The official sources for the RDKit library
- cheminformatics
- c-plus-plus
- python
- rdkit
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
The Chemistry Development Kit
- code4lib
- chemistry
- java
- cheminformatics
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
GraphDTA: Predicting drug-target binding affinity with graph neural networks
Source code for "DeepDTA: deep drug-target binding affinity prediction"
- protein-ligand-interactions
- convolutional-neural-networks
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
Associated Repository for "Translation between Molecules and Natural Language"
Wrapper for RDKit's RunReactants to improve stereochemistry handling
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
Simple RDKit molecule editor GUI using PySide
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning
A script to run structural alerts using the RDKit and ChEMBL
LLM for Drug Editing, ICLR 2024
- chatgpt
- conversation
- drug
- drug-discovery