JacksonBurns / mordred-communityLinks
Community-Maintained Version of mordred
☆92Updated last week
Alternatives and similar repositories for mordred-community
Users that are interested in mordred-community are comparing it to the libraries listed below
Sorting:
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- CheMeleon Descriptor-based Foundation Model☆100Updated last week
- A python package for chemical space visualization.☆150Updated last year
- ☆99Updated last year
- Simple package for fast molecular similarity searches☆160Updated this week
- ☆92Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years ago
- Thompson Sampling☆78Updated 8 months ago
- BitBIRCH clustering algorithm☆116Updated 2 months ago
- ☆77Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆63Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆154Updated 2 years ago
- Mordred port in cpp☆53Updated 10 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- Open-source tool for synthons-based library design.☆85Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆84Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- Scoring of shape and ESP similarity with RDKit☆233Updated 5 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆211Updated last week
- LillyMol Public Code☆130Updated 4 months ago
- ai_in_chemistry_workshop☆78Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆198Updated 2 months ago