rxn4chemistry / biocatalysis-modelView external linksLinks
RXN for biochemical reactions
☆73Oct 18, 2022Updated 3 years ago
Alternatives and similar repositories for biocatalysis-model
Users that are interested in biocatalysis-model are comparing it to the libraries listed below
Sorting:
- Reaction SMILES-AA mapping via language modelling☆29Sep 11, 2024Updated last year
- Python package to atom map, correct and suggest enzymatic reactions☆42Apr 11, 2024Updated last year
- Reinforcement Learning based bioretrosynthesis tool☆56Apr 2, 2025Updated 10 months ago
- CARE: a Benchmark Suite for the Classification and Retrieval of Enzymes☆41Jun 17, 2025Updated 7 months ago
- Reaction-Conditioned Virtual Screening of Enzymes☆42Jun 11, 2025Updated 8 months ago
- Biosynthesis Navigator for Natural Products☆54Jul 4, 2022Updated 3 years ago
- ☆17Jun 15, 2022Updated 3 years ago
- Deep learning framework for protein sequence design from a backbone scaffold that can leverage the molecular context including non-protei…☆47Nov 4, 2025Updated 3 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆31Updated this week
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 4 years ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆80Jun 1, 2025Updated 8 months ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”☆46Nov 4, 2025Updated 3 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 4 years ago
- ☆20Mar 31, 2021Updated 4 years ago
- Base image providing dependencies for ASKCOS Docker images☆12Jun 14, 2024Updated last year
- ☆31Nov 15, 2022Updated 3 years ago
- Enzyme datasets used to benchmark enzyme-substrate promiscuity models☆40Jun 28, 2021Updated 4 years ago
- Code for the paper "Enzyme Promiscuity Prediction using hierarchy-informed multi-label classification"☆13Aug 7, 2023Updated 2 years ago
- Official repository of ReactZyme☆40Oct 12, 2024Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 4 years ago
- ☆76May 21, 2024Updated last year
- ☆65Apr 8, 2025Updated 10 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆135Aug 5, 2022Updated 3 years ago
- ☆23Aug 24, 2023Updated 2 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Transformer-based model for chemical reactions☆93Jan 14, 2026Updated last month
- AlphaFold version that is extended to integrate diversity parameters for massive sampling.☆16Updated this week
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- ProteinDesign with RFdiffusion and ProteinMPNN/LigandMPNN☆22Mar 6, 2025Updated 11 months ago
- This repository contains the positive-unlabeled learning-based enzyme promiscuity prediction model as described in the paper Deep learnin…☆16Feb 16, 2025Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Feb 9, 2024Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- ☆64Nov 7, 2023Updated 2 years ago
- Official repository of EnzymeFlow☆98Dec 7, 2024Updated last year
- ☆19Jul 18, 2024Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆354Jul 27, 2025Updated 6 months ago