SqrtNegInf / SMARTS
SMARTS: 'regular expressions' for chemical structures
☆19Updated 6 years ago
Alternatives and similar repositories for SMARTS:
Users that are interested in SMARTS are comparing it to the libraries listed below
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- Another Molecular String Representation☆10Updated 3 weeks ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Modeling Tanimoto distributions for RDKit☆17Updated 4 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- ☆11Updated 3 years ago
- ☆20Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- A Python toolbox to work with molecular similarity☆37Updated 6 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated this week
- Synthetic Bayesian Classification☆40Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated 11 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- ☆29Updated last year
- ☆43Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- ☆21Updated 4 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- ☆36Updated last year
- ☆10Updated last year
- Synthesis generative model☆36Updated last year
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- ☆18Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 2 years ago