reymond-group / mhfpLinks
Molecular MHFP fingerprints for cheminformatics applications
☆89Updated 2 years ago
Alternatives and similar repositories for mhfp
Users that are interested in mhfp are comparing it to the libraries listed below
Sorting:
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- ☆76Updated last year
- LillyMol Public Code☆105Updated 11 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Kinase-focused fragment library☆65Updated this week
- ☆81Updated 10 months ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- ☆45Updated 4 years ago
- Thompson Sampling☆69Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- ☆92Updated 4 months ago
- ☆89Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆100Updated 4 years ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆63Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆59Updated 2 years ago
- Simple package for fast molecular similarity searches☆137Updated 2 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆56Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago