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
- 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☆113Updated 2 weeks ago
- Python for chemoinformatics☆108Updated 3 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆98Updated last month
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆84Updated last month
- pythonic interface to virtual screening software☆86Updated last year
- Kinase-focused fragment library☆64Updated last week
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆150Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆181Updated last week
- ChEMBL database structure pipelines☆193Updated 2 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆86Updated last year
- 3D pharmacophore signatures and fingerprints☆102Updated 6 months ago
- ☆85Updated last year
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆53Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆120Updated last month
- Some useful RDKit functions☆139Updated this week
- Python for chemoinformatics☆50Updated 5 years ago
- Write reproducible code for getting and processing ChEMBL☆69Updated 9 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Calculation of interatomic interactions in molecular structures☆79Updated 2 months ago
- ☆45Updated 2 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆85Updated last year
- A python package for chemical space visualization.☆116Updated 4 months ago
- ☆117Updated 2 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆156Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- A foundational package for molecular predictive modelling☆86Updated last month