Jonas-Verhellen / MolecularGraphParetoLinks
☆16Updated last year
Alternatives and similar repositories for MolecularGraphPareto
Users that are interested in MolecularGraphPareto are comparing it to the libraries listed below
Sorting:
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- ☆28Updated last year
- ☆16Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆24Updated last year
- ☆11Updated 2 years ago
- ☆26Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆17Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆27Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆12Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆29Updated 3 months ago
- ☆21Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆14Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆22Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- ☆26Updated last year
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- ☆12Updated 4 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year