denoptim-project / DENOPTIMLinks
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
☆38Updated 3 months ago
Alternatives and similar repositories for DENOPTIM
Users that are interested in DENOPTIM are comparing it to the libraries listed below
Sorting:
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- ☆29Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- ☆37Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆47Updated last week
- 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
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 10 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- ☆13Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 8 months ago
- ☆24Updated last month
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago