jeffrichardchemistry / pyADALinks
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
☆26Updated last year
Alternatives and similar repositories for pyADA
Users that are interested in pyADA are comparing it to the libraries listed below
Sorting:
- ☆31Updated 5 years ago
- ☆19Updated 3 months ago
- Machine learning accelerated docking screens☆65Updated 10 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆76Updated last month
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆81Updated 4 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- ☆45Updated 3 years ago
- Conformer multi-instance machine Learning☆59Updated last month
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated 3 weeks ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- ☆77Updated 2 years ago
- Practical Cheminformatics Blog Posts☆66Updated last week
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- rdkit scripts making life easier☆75Updated 2 weeks ago
- Python for chemoinformatics☆52Updated 6 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- ☆31Updated 7 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆70Updated 2 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- ☆30Updated last year
- Python for chemoinformatics☆113Updated 4 years ago
- Molecular standardisation tool☆77Updated 5 years ago
- Experiments for the method comparison paper.☆35Updated last month
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆33Updated last month
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated 2 weeks ago