joeymach / Leveraging-VAE-to-generate-moleculesLinks
VAE for generating valid SMILES molecules
☆15Updated 3 years ago
Alternatives and similar repositories for Leveraging-VAE-to-generate-molecules
Users that are interested in Leveraging-VAE-to-generate-molecules are comparing it to the libraries listed below
Sorting:
- ☆31Updated 5 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- Ligand bioactivity prediction☆58Updated 11 months ago
- ☆46Updated 2 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆28Updated 6 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆117Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆49Updated last month
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆30Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆47Updated 4 months ago
- ☆73Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 3 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 3 months ago
- An introduction to machine learning for chemical property prediction☆20Updated 6 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆56Updated 2 months ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆61Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆104Updated last month