czodrowskilab / x-fp
☆16Updated last year
Alternatives and similar repositories for x-fp:
Users that are interested in x-fp are comparing it to the libraries listed below
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆63Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆33Updated this week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆57Updated 10 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆68Updated 3 weeks ago
- Materials from the 2022 UGM☆44Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 3 months ago
- rdkit scripts making life easier☆61Updated last week
- Open-source tool for synthons-based library design.☆71Updated last week
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆35Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆47Updated 3 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆33Updated 10 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆44Updated 2 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆44Updated 4 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆36Updated this week
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆54Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 8 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆39Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆33Updated 8 months ago
- SMARTS sanitization☆23Updated 4 months ago
- ☆50Updated 6 months ago
- Thompson Sampling☆55Updated 3 weeks ago
- An open library to work with pharmacophores.☆42Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- Machine Learning model for molecular micro-pKa prediction☆38Updated 3 months ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 6 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 9 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago