IUPAC / IUPAC_SMILES_plusLinks
IUPAC SMILES+ Specification
☆39Updated 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:
- Create molecular hashes☆27Updated 6 years ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 6 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- psi4+RDKit☆104Updated 6 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- ☆30Updated 2 weeks ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- ☆31Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆71Updated last month
- The Chemical Data Processing Toolkit☆103Updated last week
- The official repository of Uni-pKa☆86Updated 8 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- ☆77Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆108Updated 3 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago