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:
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆30Updated last month
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years 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 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- A tutorials suite for BioSimSpace.☆26Updated 4 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆30Updated last year
- Mordred port in cpp☆50Updated 6 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆25Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated last year
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- ☆28Updated 4 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆51Updated 5 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆35Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- ☆28Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆30Updated 2 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆46Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated 2 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago