datamol-io / splitoLinks
Machine Learning dataset splitting for life sciences.
☆35Updated last year
Alternatives and similar repositories for splito
Users that are interested in splito are comparing it to the libraries listed below
Sorting:
- Molecular filtering for drug discovery.☆65Updated 5 months ago
- Simple, lightweight package for genetic algorithms on molecules☆57Updated 11 months ago
- Curate datasets with ease.☆31Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆63Updated 4 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- The official repository of Uni-pKa☆82Updated 6 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Practical Cheminformatics Blog Posts☆66Updated last week
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- ☆31Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- ☆65Updated 6 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆23Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 4 months ago
- A graph-based workflow manager for computational chemistry pipelines☆67Updated 7 months ago
- ☆29Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- ☆73Updated last month
- ☆69Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆69Updated 2 weeks ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Mordred port in cpp☆50Updated 8 months ago
- pythonic interface to virtual screening software☆91Updated last month
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- Converts clipboard content to smiles and much more☆62Updated last year
- An open library to work with pharmacophores.☆46Updated 2 years ago