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
- Schrodinger-developed 2D Coordinate Generation☆44Updated 2 months ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- Utilities for working with the RDKit☆20Updated 9 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 2 years ago
- open toolbox for structural comparison☆13Updated 6 years ago
- Perception and labelling of stereogenic centres in chemical structures☆18Updated last year
- Utilities for interacting with PubChem☆17Updated 10 years ago
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- ☆13Updated 6 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
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Dihedral scanner with wavefront propagation☆34Updated 4 months ago
- ☆14Updated 7 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A validating SMILES parser, with support for incomplete SMILES☆28Updated 7 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Updated last year
- Tautomer ratios in solution☆26Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- ☆16Updated 6 years ago
- ☆14Updated 2 years ago
- ☆16Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 3 years ago