joofio / py4chemoinformaticsLinks
Python for chemoinformatics
☆113Updated 4 years ago
Alternatives and similar repositories for py4chemoinformatics
Users that are interested in py4chemoinformatics are comparing it to the libraries listed below
Sorting:
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- ☆91Updated 3 years ago
- Some useful RDKit functions☆198Updated 3 weeks ago
- A Python library for structural cheminformatics☆102Updated 3 months ago
- RDKit related blog posts, notebooks, and data.☆142Updated last week
- Compilation of chemoinformatics and machine learning techniques☆59Updated 2 weeks ago
- Simple package for fast molecular similarity searches☆139Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆106Updated 2 months ago
- QSARtuna: QSAR model building with the optuna framework☆135Updated 9 months ago
- ChEMBL database structure pipelines☆212Updated 11 months ago
- Scoring of shape and ESP similarity with RDKit☆221Updated 4 months ago
- LillyMol Public Code☆108Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆192Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- Molecule Validation and Standardization☆174Updated 5 years ago
- Kinase-focused fragment library☆65Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- A python package for chemical space visualization.☆146Updated 7 months ago
- ☆76Updated 2 years ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆151Updated 10 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆104Updated last month
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆202Updated last week
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- rdkit scripts making life easier☆70Updated 3 months ago
- ☆90Updated last year