IUPAC / IUPAC_SMILES_plusLinks
IUPAC SMILES+ Specification
☆37Updated last year
Alternatives and similar repositories for IUPAC_SMILES_plus
Users that are interested in IUPAC_SMILES_plus are comparing it to the libraries listed below
Sorting:
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Create molecular hashes☆27Updated 5 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆54Updated this week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Repository for Chemical Perception Sampling Tools☆20Updated 9 months ago
- ☆55Updated 2 weeks ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- SMILES reading benchmark☆16Updated 6 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- ☆34Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 3 weeks ago
- ☆16Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated 4 months ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last week
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated this week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆65Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last week
- ☆28Updated last year
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 6 months ago