timvdm / SmileyLinks
An OpenSMILES compliant C++ SMILES/SMARTS parser
☆15Updated 10 years ago
Alternatives and similar repositories for Smiley
Users that are interested in Smiley are comparing it to the libraries listed below
Sorting:
- ☆13Updated 6 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 8 years ago
- A lightweight generic cheminformatics toolkit☆19Updated 9 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆13Updated 4 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 4 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated 3 years ago
- Another Molecular String Representation☆10Updated 2 weeks ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- 2D/3D generation for small compounds☆33Updated 6 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- FragIt main repository☆26Updated 9 months ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Updated 9 years ago
- Utilities for working with the RDKit☆20Updated 9 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 3 years ago
- ☆12Updated 7 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Updated last year
- Tautomer ratios in solution☆27Updated 4 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Updated last year
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 7 months ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Dihedral scanner with wavefront propagation☆35Updated 9 months ago