rdkit / UGM_2016Links
Materials from the 2016 RDKit UGM
☆41Updated 9 years ago
Alternatives and similar repositories for UGM_2016
Users that are interested in UGM_2016 are comparing it to the libraries listed below
Sorting:
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 8 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Updated 3 months ago
- Molecular standardisation tool☆77Updated 5 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆120Updated 2 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- ☆101Updated 11 months ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 5 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆97Updated 2 years ago
- Modeling with limited data☆60Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- ☆90Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- Calculation of interatomic interactions in molecular structures☆118Updated last year
- A Python library for structural cheminformatics☆103Updated 2 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆69Updated 3 months ago
- An application for configuring and running simulations with OpenMM☆76Updated 3 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 3 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- Simple package for fast molecular similarity searches☆161Updated this week
- LillyMol Public Code☆130Updated 5 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- ☆77Updated 2 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 5 months ago
- An open set of tools for automating tasks relating to small molecules☆69Updated 4 years ago