SqrtNegInf / SMARTSLinks
SMARTS: 'regular expressions' for chemical structures
☆20Updated 7 years ago
Alternatives and similar repositories for SMARTS
Users that are interested in SMARTS are comparing it to the libraries listed below
Sorting:
- ☆24Updated last month
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Another Molecular String Representation☆10Updated 2 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- ☆20Updated 2 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 weeks ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- ☆29Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆12Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆20Updated 4 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆9Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- faster docking☆19Updated 4 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- ☆37Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago