mqcomplab / MultipleComparisons
☆33Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for MultipleComparisons
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month
- ☆33Updated 8 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆23Updated last month
- ☆44Updated 4 years ago
- Machine learning accelerated docking screens☆27Updated last month
- Computational Chemistry Workflows☆53Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆51Updated last year
- An open library to work with pharmacophores.☆37Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- ☆71Updated last year
- ☆29Updated last month
- Thompson Sampling☆55Updated this week
- MDANCE is a flexible n-ary clustering package for all applications.☆43Updated 3 weeks ago
- ☆53Updated last year
- Automate MD associated calculations☆35Updated this week
- ☆27Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆43Updated 2 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- ☆71Updated 9 months ago
- ☆27Updated 5 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…☆30Updated 9 months ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago