hcji / PyFingerprintLinks
Python tool for generate fingerprints of a molecule
☆78Updated 4 months ago
Alternatives and similar repositories for PyFingerprint
Users that are interested in PyFingerprint are comparing it to the libraries listed below
Sorting:
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆88Updated 3 months ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- A python package for chemical space visualization.☆145Updated 6 months ago
- Some useful RDKit functions☆189Updated last week
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Community-Maintained Version of mordred☆73Updated this week
- BitBIRCH clustering algorithm☆84Updated last month
- ☆75Updated last year
- 3D pharmacophore signatures and fingerprints☆104Updated last month
- ☆88Updated last year
- Thompson Sampling☆69Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last month
- ☆126Updated 2 years ago
- Molecule Validation and Standardization☆172Updated 5 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- pre-training BERT with molecular data☆46Updated 3 years ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- ☆24Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated last year
- ☆97Updated 4 years ago
- ☆57Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆220Updated 3 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆62Updated 2 years ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- RDKit related blog posts, notebooks, and data.☆140Updated this week
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago