huluxiaohuowa / scaffold_network_generatorLinks
Scaffold Network Generator
☆7Updated 5 years ago
Alternatives and similar repositories for scaffold_network_generator
Users that are interested in scaffold_network_generator are comparing it to the libraries listed below
Sorting:
- ☆26Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 6 years ago
- ☆37Updated 4 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Updated 6 years ago
- Code for memory-assisted reinforcement learning☆23Updated 4 years ago
- ☆45Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- ☆21Updated 4 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- DeltaVina scoring function☆41Updated 8 years ago
- Learning retrosynthetic pathway design using simulated experience☆20Updated 6 years ago
- ☆20Updated 2 years ago
- ☆42Updated 3 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆23Updated 2 years ago
- ☆37Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Overview of published generative models that produce molecules☆15Updated 5 years ago
- ☆14Updated 3 years ago
- ☆16Updated 2 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- ☆56Updated last year
- ☆26Updated last year
- graph generative model for molecule☆38Updated 5 years ago
- ☆17Updated 4 years ago