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:
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆76Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- ☆46Updated 4 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- LillyMol Public Code☆110Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- ☆84Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆91Updated last year
- Ligand bioactivity prediction☆58Updated last year
- Kinase-focused fragment library☆65Updated last month
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆63Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆56Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 8 months ago
- Thompson Sampling☆74Updated 3 months ago
- ☆93Updated 6 months ago