flatkinson / standardiserLinks
Molecular standardisation tool
☆77Updated 5 years ago
Alternatives and similar repositories for standardiser
Users that are interested in standardiser are comparing it to the libraries listed below
Sorting:
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆73Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- Kinase-focused fragment library☆65Updated last month
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 2 months ago
- ☆76Updated 2 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- LillyMol Public Code☆111Updated last year
- ☆91Updated 3 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Structure-informed machine learning for kinase modeling☆57Updated this week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆59Updated 2 years ago
- Python for chemoinformatics☆114Updated 4 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Ligand bioactivity prediction☆58Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆79Updated last month
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- RF-Score-VS binary☆31Updated 6 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆64Updated 4 years ago