uibcdf / PyPharmerLinks
Python API for Pharmer
☆12Updated 6 years ago
Alternatives and similar repositories for PyPharmer
Users that are interested in PyPharmer are comparing it to the libraries listed below
Sorting:
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- ☆12Updated 4 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Consensus pharmacophore for Drug Design☆14Updated 3 months ago
- ☆22Updated 11 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- ☆27Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- ☆18Updated 2 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆13Updated last year
- ☆21Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- ☆25Updated 9 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 10 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago