reymond-group / drfpLinks
An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
☆70Updated 2 months ago
Alternatives and similar repositories for drfp
Users that are interested in drfp are comparing it to the libraries listed below
Sorting:
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Mordred port in cpp☆50Updated 5 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last month
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- A python package for chemical space visualization.☆148Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- ☆76Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 10 months ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- The official repository of Uni-pKa☆66Updated 4 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 9 months ago
- Library for processing molecules and reactions in python way☆44Updated last week
- Materials from the 2022 UGM☆44Updated 2 years ago
- Converts clipboard content to smiles and much more☆61Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆63Updated 7 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- ☆56Updated 2 years ago
- ☆84Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 10 months ago
- ☆55Updated last month
- ☆105Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆75Updated last year