hcji / PyFingerprintLinks
Python tool for generate fingerprints of a molecule
☆85Updated 5 months ago
Alternatives and similar repositories for PyFingerprint
Users that are interested in PyFingerprint are comparing it to the libraries listed below
Sorting:
- The graph-convolutional neural network for pka prediction☆91Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆31Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- ☆77Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆126Updated 2 years ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- MGA☆44Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆48Updated 5 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆96Updated last year
- pre-training BERT with molecular data☆50Updated 4 years ago
- Community-Maintained Version of mordred☆89Updated last week
- RDKit related blog posts, notebooks, and data.☆150Updated last week
- ☆59Updated 2 years ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- All the handy little scripts for cheminformatics related projects☆34Updated 2 years ago
- ☆30Updated last year
- ☆31Updated 3 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago