timvdm / SmileyLinks
An OpenSMILES compliant C++ SMILES/SMARTS parser
☆15Updated 9 years ago
Alternatives and similar repositories for Smiley
Users that are interested in Smiley are comparing it to the libraries listed below
Sorting:
- ☆12Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆11Updated 2 years ago
- Another Molecular String Representation☆10Updated 2 weeks ago
- Dihedral scanner with wavefront propagation☆34Updated 2 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- IUPAC SMILES+ Specification☆38Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- Create molecular hashes☆27Updated 6 years ago
- A validating SMILES parser, with support for incomplete SMILES☆28Updated 6 months ago
- SMARTS: 'regular expressions' for chemical structures☆20Updated 7 years ago
- Python script to lookup pKa values☆26Updated last month
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Endstate corrections from MM to QML potential☆13Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 weeks ago
- A lightweight generic cheminformatics toolkit☆19Updated 9 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago