DS3Lab / RosENetLinks
☆37Updated 4 years ago
Alternatives and similar repositories for RosENet
Users that are interested in RosENet are comparing it to the libraries listed below
Sorting:
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆56Updated last year
- ☆41Updated 5 years ago
- ☆38Updated 5 years ago
- This is a machine-learning based protein-ligand scoring function.☆53Updated 5 years ago
- ☆76Updated 3 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆83Updated 5 years ago
- ☆27Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Updated 4 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- ☆26Updated 3 years ago
- ☆47Updated 5 years ago
- ☆14Updated 5 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆45Updated 3 years ago
- ☆25Updated 6 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 7 years ago
- ☆26Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 10 months ago
- ☆28Updated 2 years ago
- ☆12Updated 5 years ago