reymond-group / map4
The MinHashed Atom Pair fingerprint of radius 2
☆107Updated last year
Related projects ⓘ
Alternatives and complementary repositories for map4
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- Python for chemoinformatics☆107Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- A Python library for structural cheminformatics☆93Updated 8 months ago
- Simple package for fast molecular similarity searches☆112Updated this week
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated this week
- ChEMBL database structure pipelines☆193Updated 2 months ago
- 3D pharmacophore signatures and fingerprints☆102Updated 5 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆83Updated last month
- Kinase-focused fragment library☆64Updated 2 weeks ago
- Molecular MHFP fingerprints for cheminformatics applications☆85Updated last year
- Some useful RDKit functions☆136Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆118Updated 3 weeks ago
- Molecule Validation and Standardization☆159Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Write reproducible code for getting and processing ChEMBL☆68Updated 9 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆96Updated last month
- Python for chemoinformatics☆50Updated 5 years ago
- ☆89Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆147Updated this week
- ☆84Updated last year
- Compilation of chemoinformatics and machine learning techniques☆52Updated last year
- Calculation of interatomic interactions in molecular structures☆72Updated 2 months ago
- rdkit scripts making life easier☆59Updated 2 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆86Updated last year
- LillyMol Public Code☆92Updated 2 months ago
- ☆57Updated 2 months ago
- ☆93Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆148Updated 2 months ago