duaibeom-zz / MolFinderLinks
☆17Updated 4 years ago
Alternatives and similar repositories for MolFinder
Users that are interested in MolFinder are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆43Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- ☆26Updated 2 years ago
- ☆12Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 10 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆17Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 11 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated this week
- ☆25Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆26Updated last year
- ☆34Updated last year
- ☆21Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ☆16Updated 11 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last month
- ☆26Updated last year
- ☆29Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆20Updated 2 years ago