IUPAC / IUPAC_SMILES_plusLinks
IUPAC SMILES+ Specification
☆41Updated 2 years ago
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:
- Create molecular hashes☆27Updated 6 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- ☆77Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated this week
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 7 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆84Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- LillyMol Public Code☆130Updated 4 months ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- 📐 Symmetry-corrected RMSD in Python☆109Updated 3 weeks ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- Package for consistent reporting of relative free energy results☆41Updated this week
- ☆55Updated 8 months ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆62Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- The Chemical Data Processing Toolkit☆107Updated last week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 7 months ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Updated 2 years ago