pandegroup / reaction_prediction_seq2seq
☆66Updated 5 years ago
Alternatives and similar repositories for reaction_prediction_seq2seq:
Users that are interested in reaction_prediction_seq2seq are comparing it to the libraries listed below
- ☆85Updated 6 years ago
- ☆95Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- ☆56Updated last year
- The graph-convolutional neural network for pka prediction☆73Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 6 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆90Updated 5 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Code for training machine learning model for reaction condition prediction☆39Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆113Updated last year
- 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
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Contains results and data from Augmented Transformer article☆34Updated 4 years ago
- ☆121Updated 2 years ago
- ☆73Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆53Updated 2 years ago
- ☆53Updated last year
- ☆56Updated 11 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 4 months ago
- ☆30Updated 2 years ago
- Benchmark set for relative free energy calculations.☆104Updated 8 months ago
- An integrated negative design python library for desirable HTS/VS database design☆44Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆36Updated last year
- ☆68Updated 9 months ago
- graph generative model for molecule☆39Updated 5 years ago