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:
- ☆9Updated 3 years ago
- ☆12Updated 4 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- ☆27Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆20Updated 4 years ago
- ☆13Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- ☆12Updated 6 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 8 months ago
- ☆14Updated 3 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆13Updated last year
- Deep Learning for Chemical Image Recognition (DECIMER)☆18Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆19Updated last month
- Implementation of reaction condition prediction with Parrot☆14Updated last year
- ☆19Updated 6 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- ☆17Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆14Updated last year
- ChEMBL Similarity Search☆17Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year