timvdm / HeliumLinks
A lightweight generic cheminformatics toolkit
☆19Updated 9 years ago
Alternatives and similar repositories for Helium
Users that are interested in Helium are comparing it to the libraries listed below
Sorting:
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Updated 10 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Utilities for working with the RDKit☆20Updated 9 years ago
- ☆13Updated 6 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Updated 9 years ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13Updated 2 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 8 years ago
- ☆16Updated 6 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆13Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 4 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆20Updated 3 years ago
- Perception and labelling of stereogenic centres in chemical structures☆18Updated last year
- Utilities for interacting with PubChem☆18Updated 10 years ago
- Dihedral scanner with wavefront propagation☆34Updated 6 months ago
- ☆14Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- Copernicus☆17Updated 8 years ago
- open toolbox for structural comparison☆13Updated 6 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago