seyonechithrananda / Molecular_Generating_RNN-LSTM
Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.
☆18Updated 6 years ago
Alternatives and similar repositories for Molecular_Generating_RNN-LSTM
Users that are interested in Molecular_Generating_RNN-LSTM are comparing it to the libraries listed below
Sorting:
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆25Updated 11 months ago
- Variational Autoencoder for Molecules☆30Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆62Updated 2 months ago
- ☆37Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- ☆26Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆29Updated 4 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- ☆71Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Molecular Structure Generation☆30Updated 9 months ago
- RXN for biochemical reactions☆67Updated 2 years ago
- Molecular vectorization and batch generation☆52Updated 4 years ago
- Molecular Reinforcement Learning☆13Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆88Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆46Updated 2 years ago
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆12Updated 3 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Updated 10 months ago
- Useful functions for working with small molecules☆50Updated 4 months ago
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆37Updated 4 years ago
- Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop☆19Updated last year
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- ☆30Updated 2 years ago
- pythonic interface to virtual screening software☆86Updated 2 years ago