lich-uct / molpher-libLinks
C++/Python Library for Systematic Chemical Space Exploration
☆20Updated 3 years ago
Alternatives and similar repositories for molpher-lib
Users that are interested in molpher-lib are comparing it to the libraries listed below
Sorting:
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆16Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆35Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆50Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- ☆46Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- ☆28Updated last year
- ☆23Updated 4 years ago
- faster docking☆19Updated 4 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- ☆14Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆28Updated 4 months ago