rxn4chemistry / rxn-chemutils
Chemistry-related Python utilities used in the RXN universe
☆21Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for rxn-chemutils
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- Library for processing molecules and reactions in python way☆36Updated last week
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆43Updated last week
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- ☆33Updated 8 months ago
- ☆13Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆65Updated last month
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- CGRs, molecules and reactions manipulation☆43Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- ☆44Updated 4 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- ☆16Updated 10 months ago
- ☆28Updated last year
- ☆28Updated 2 years ago
- ☆29Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆35Updated last week
- ☆35Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- ☆21Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- A Python toolbox to work with molecular similarity☆33Updated 3 months ago