Automatic prototype based drug generation
☆13Feb 13, 2018Updated 8 years ago
Alternatives and similar repositories for CDN_Molecule
Users that are interested in CDN_Molecule are comparing it to the libraries listed below
Sorting:
- Novel molecules generation with LSTM☆18Sep 2, 2020Updated 5 years ago
- ☆14Sep 1, 2022Updated 3 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 4 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- KDD 2020: AM-GCN: Adaptive Multi-channel Graph Convolutional Networks☆10Apr 20, 2021Updated 4 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Jul 4, 2021Updated 4 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- Atomic Charge Calculator III (ACC III) is an application for fast calculation of partial atomic charges.☆16Mar 1, 2026Updated last week
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- An end-to-end linear-time algorithm for structural alignment and conserved structure prediction of RNA homologs☆13Jun 28, 2024Updated last year
- Imago OCR: chemical image recognition toolkit☆34Feb 26, 2013Updated 13 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Overview of published generative models that produce molecules☆15Jan 16, 2020Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year
- ☆13Jul 11, 2017Updated 8 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Oct 1, 2019Updated 6 years ago