connorcoley / conv_qsar_fastLinks
☆49Updated 7 years ago
Alternatives and similar repositories for conv_qsar_fast
Users that are interested in conv_qsar_fast are comparing it to the libraries listed below
Sorting:
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- ☆66Updated 5 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆23Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆78Updated last year
- ☆28Updated 2 years ago
- Novel molecules from a reference shape!☆84Updated last year
- ☆114Updated 7 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆73Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- ☆97Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆31Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- ☆67Updated 4 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆63Updated 5 years ago
- ☆84Updated 7 years ago