iwatobipen / rdk_confgen
☆20Updated 3 years ago
Related projects: ⓘ
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Tautomer ratios in solution☆24Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 6 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated 10 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated 2 weeks ago
- Standalone charge assignment from Espaloma framework.☆38Updated 2 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆42Updated 2 years ago
- ☆22Updated 4 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆29Updated this week
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆19Updated 2 weeks ago
- ☆20Updated last year
- ☆29Updated 11 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- ☆41Updated 2 years ago
- ☆27Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆11Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 4 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 8 months ago
- ☆13Updated last year
- ☆10Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated last month
- A Python toolbox to work with molecular similarity☆30Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 11 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆14Updated 10 months ago
- ☆18Updated last year