edbeard / pyosraLinks
Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver
☆10Updated 5 years ago
Alternatives and similar repositories for pyosra
Users that are interested in pyosra are comparing it to the libraries listed below
Sorting:
- ☆13Updated 4 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆16Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- ☆10Updated 4 years ago
- ☆28Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Data repository for pkasolver☆13Updated 3 years ago
- ☆14Updated 3 years ago
- ☆13Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆12Updated 7 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆22Updated last year
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- Paper for release☆11Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- ☆11Updated 6 years ago
- ☆20Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- A bayesian retrosynthesis algorithm☆13Updated 5 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago