silicos-it / qedLinks
The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
☆14Updated 2 years ago
Alternatives and similar repositories for qed
Users that are interested in qed are comparing it to the libraries listed below
Sorting:
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- ☆20Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 2 weeks ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆56Updated last year
- ☆22Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆25Updated 11 months ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- ☆26Updated 2 years ago
- ☆26Updated 5 months ago
- ☆26Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated this week
- ☆26Updated last year
- ☆56Updated 2 years ago
- Python API for Pharmer☆12Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- ☆22Updated 9 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- Benchmarking deep learning models generating molecules in 3D☆16Updated last month
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- ☆45Updated 4 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 9 months ago