rxn4chemistry / rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
☆301Updated 5 months ago
Alternatives and similar repositories for rxnmapper:
Users that are interested in rxnmapper are comparing it to the libraries listed below
- Python wrapper for the IBM RXN for Chemistry API☆189Updated 9 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆229Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆173Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆391Updated this week
- active learning for accelerated high-throughput virtual screening☆173Updated 8 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆251Updated 4 months ago
- CReM: chemically reasonable mutations framework☆222Updated last week
- molfeat - the hub for all your molecular featurizers☆198Updated 3 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆176Updated 3 years ago
- Software package for computer aided synthesis planning☆223Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆223Updated 2 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆429Updated last month
- Graph neural networks for molecular design.☆366Updated 2 years ago
- Interactive molecule viewer for 2D structures☆217Updated last year
- ☆362Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated last year
- Some useful RDKit functions☆155Updated 2 months ago
- ChEMBL database structure pipelines☆198Updated 6 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆230Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆212Updated last year
- ☆349Updated last year
- Explainer for black box models that predict molecule properties☆320Updated this week
- add-on to plotly which show molecule images on mouseover!☆250Updated 11 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆170Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated 7 months ago
- De Novo Drug Design with RNNs and Transformers☆137Updated 3 months ago
- ☆161Updated 2 years ago
- Benchmarks for generative chemistry☆433Updated last year
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆195Updated last year