rdkit / UGM_2016
Materials from the 2016 RDKit UGM
☆40Updated 8 years ago
Alternatives and similar repositories for UGM_2016:
Users that are interested in UGM_2016 are comparing it to the libraries listed below
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 months ago
- ☆85Updated 2 months ago
- ☆91Updated 3 years ago
- Kinase-focused fragment library☆65Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Modeling with limited data☆56Updated 5 months ago
- Open-source tool for synthons-based library design.☆79Updated 3 months 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
- The MinHashed Atom Pair fingerprint of radius 2☆114Updated last year
- ☆73Updated last year
- ☆78Updated 8 months ago
- 3D pharmacophore signatures and fingerprints☆103Updated 3 months ago
- A Python library for structural cheminformatics☆98Updated last week
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- Calculation of interatomic interactions in molecular structures☆91Updated 7 months ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆71Updated 2 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- LillyMol Public Code☆102Updated 8 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆68Updated 8 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆57Updated 2 years ago