tuffery / Frog2Links
2D/3D generation for small compounds
☆32Updated 5 years ago
Alternatives and similar repositories for Frog2
Users that are interested in Frog2 are comparing it to the libraries listed below
Sorting:
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 weeks ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- FragIt main repository☆26Updated 2 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- Create molecular hashes☆27Updated 5 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated 11 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year