kienerj / molecule-slide-generatorLinks
Generate images of molecules and their properties for use in presentations and reports
☆43Updated 3 years ago
Alternatives and similar repositories for molecule-slide-generator
Users that are interested in molecule-slide-generator are comparing it to the libraries listed below
Sorting:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆32Updated last year
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- Mordred port in cpp☆50Updated 9 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆28Updated last year
- ☆35Updated last year
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 5 months ago
- ☆27Updated 4 years ago
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- ☆16Updated 8 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- ☆31Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 5 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- ☆47Updated 5 years ago
- Package for consistent reporting of relative free energy results☆40Updated 2 weeks ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- ☆44Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year