czodrowskilab / pka
☆10Updated 5 years ago
Alternatives and similar repositories for pka:
Users that are interested in pka are comparing it to the libraries listed below
- ☆13Updated 3 years ago
- ☆17Updated last year
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆14Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆23Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 7 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Updated last year
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆13Updated last year
- ☆26Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 3 weeks ago
- ☆12Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago
- ☆26Updated 11 months ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 2 weeks ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆9Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ChEMBL Similarity Search☆17Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago