jeffrichardchemistry / pyADA
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
☆22Updated last year
Alternatives and similar repositories for pyADA:
Users that are interested in pyADA are comparing it to the libraries listed below
- Machine learning accelerated docking screens☆43Updated 2 months ago
- ☆32Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆34Updated last year
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 3 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆30Updated 2 years ago
- ☆15Updated 8 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆47Updated 3 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆40Updated this week
- ☆28Updated last year
- rdkit scripts making life easier☆67Updated 2 months ago
- ☆73Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆59Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated last week
- ☆31Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 2 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆43Updated last month
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Ligand bioactivity prediction☆55Updated 8 months ago
- cime public repository☆33Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆35Updated last year