connorcoley / retrotemp
Retrosynthesis by template prediction (a la Segler and Waller)
☆29Updated 6 years ago
Alternatives and similar repositories for retrotemp:
Users that are interested in retrotemp are comparing it to the libraries listed below
- Learning retrosynthetic pathway design using simulated experience☆18Updated 5 years ago
- ☆21Updated 4 years ago
- Applying deep neural networks for retrosynthesis tasks☆36Updated 4 years ago
- ☆25Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆39Updated 4 years ago
- ☆30Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆42Updated 4 years ago
- Scaffold Network Generator☆7Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Contains results and data from Augmented Transformer article☆34Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- ☆28Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 6 months ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- ☆56Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆73Updated last year
- A bayesian retrosynthesis algorithm☆12Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- A simple molecule fragmentation method.☆31Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- ☆66Updated 5 years ago
- ☆44Updated 4 years ago