nextmovesoftware / molhashLinks
Create molecular hashes
☆27Updated 6 years ago
Alternatives and similar repositories for molhash
Users that are interested in molhash are comparing it to the libraries listed below
Sorting:
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 2 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- IUPAC SMILES+ Specification☆39Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆22Updated 3 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
- ☆44Updated 3 years ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated last week
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆50Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆59Updated 3 years ago
- Name Reaction Ontology☆43Updated 2 years ago
- ☆76Updated 2 years ago