SMargreitter / ChemChartsLinks
ChemCharts is a module that allows you to plot chemical space in various figure types
☆16Updated 2 years ago
Alternatives and similar repositories for ChemCharts
Users that are interested in ChemCharts are comparing it to the libraries listed below
Sorting:
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- ☆23Updated 4 years ago
- ☆35Updated last year
- ☆31Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated this week
- ☆47Updated 4 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated last week
- ☆37Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Mordred port in cpp☆50Updated 7 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆55Updated this week
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- ☆31Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 10 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆16Updated 8 years ago
- ☆44Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated 3 weeks ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated 2 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆14Updated last month
- ☆64Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- ☆17Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month