rdkit / OCEANLinks
OCEAN - Optimized Cross rEActivity estimatioN
☆11Updated 5 years ago
Alternatives and similar repositories for OCEAN
Users that are interested in OCEAN are comparing it to the libraries listed below
Sorting:
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Computational Analysis of Novel Drug Opportunities☆39Updated 2 months ago
- Make valid molecular graphs!☆22Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- AstraZeneca add-ons to Orange.☆22Updated 5 years ago
- ☆28Updated 2 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- faster docking☆19Updated 4 years ago
- Molecular docking with Alchemical Interaction Grids☆29Updated last week
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- Conda build recipe for the rdkit☆50Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆24Updated 4 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago
- ☆16Updated 5 years ago
- ☆31Updated 7 years ago
- Utilities for interacting with PubChem☆17Updated 10 years ago
- ☆30Updated 2 months ago
- ☆31Updated 3 months ago
- Molecular Reinforcement Learning☆13Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 9 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago