proteneer / khan
☆11Updated 5 years ago
Related projects: ⓘ
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆19Updated 7 years ago
- Make valid molecular graphs!☆22Updated 6 months ago
- Normal Mode Analysis for Macromolecules☆15Updated 7 years ago
- Modeling and Bayesian analysis of fluorescence and absorbance assays.☆18Updated 2 years ago
- Automated omics-scale protein modeling and simulation setup.☆52Updated 2 years ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆22Updated 6 years ago
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 3 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 2 years ago
- Code to accompany my blog post "Dissecting the Hype With Cheminformatics"☆11Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Updated last year
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 4 years ago
- ☆30Updated 6 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆20Updated 3 weeks ago
- Model Evaluation Toolkit☆25Updated 5 years ago
- Virtual screening and cheminformatics utilities☆14Updated 8 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- open toolbox for structural comparison☆13Updated 5 years ago
- ☆10Updated last year
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆16Updated 6 years ago
- AstraZeneca add-ons to Orange.☆22Updated 4 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 6 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated last year
- Utilities for interacting with PubChem☆18Updated 9 years ago
- A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed b…☆9Updated 7 years ago
- 2018 RDKit UGM☆14Updated 5 years ago
- Conda build recipe for the rdkit☆50Updated 2 years ago
- ☆13Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆14Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated last year