capoe / libpqrLinks
Bias-controlled 3D generative framework for structure-based ligand design
☆17Updated 3 years ago
Alternatives and similar repositories for libpqr
Users that are interested in libpqr are comparing it to the libraries listed below
Sorting:
- ☆14Updated 4 years ago
- ☆13Updated 3 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years 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…☆48Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆28Updated this week
- ☆12Updated 5 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- GNN enabled surrogate modeling for chemical docking☆15Updated 3 years ago
- ☆21Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆14Updated 3 years ago
- ☆16Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- ☆16Updated 3 years ago
- ☆41Updated 5 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
- ☆25Updated last month
- ☆18Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- DSResSol: A sequence-based solubility predictor created with Dilated Squeeze Excitation Residual Networks☆10Updated last year
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Updated 7 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- Energy minimization post-processing used in PoseBusters☆14Updated 9 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 9 months ago