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:
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆28Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆14Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆12Updated 5 years ago
- ☆40Updated 5 years ago
- ☆18Updated 2 years ago
- ☆21Updated last year
- ☆13Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- ☆16Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- ☆14Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- ☆24Updated this week
- ☆16Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 4 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Updated 7 months ago
- ☆26Updated 3 years ago