apahl / mol_frameLinks
Chemical Structure Handling for Pandas DataFrames
☆34Updated 2 years ago
Alternatives and similar repositories for mol_frame
Users that are interested in mol_frame are comparing it to the libraries listed below
Sorting:
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- ☆44Updated 3 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 weeks ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- ☆38Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆47Updated 2 weeks ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 5 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- ☆17Updated last year
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- ☆27Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- ☆31Updated 2 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- Create molecular hashes☆27Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 2 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ☆77Updated 2 years ago
- psi4+RDKit☆104Updated 8 months ago