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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Novel molecules generation with LSTM☆18Sep 2, 2020Updated 5 years ago
- ☆14Sep 1, 2022Updated 3 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- A TensorFlow implementation of "Convolutional Networks on Graphs for Learning Molecular Fingerprints".☆30Jun 30, 2017Updated 8 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Implementation of some of Martin Jonasson & Petri Purho's "Juice It Or Lose It" features in Love2d☆14Apr 16, 2014Updated 11 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Imago OCR: chemical image recognition toolkit☆34Feb 26, 2013Updated 13 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- ☆12Dec 10, 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
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 4 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆44Jun 18, 2019Updated 6 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆14Jul 5, 2022Updated 3 years ago
- Overview of published generative models that produce molecules☆15Jan 16, 2020Updated 6 years ago
- Tensorflow Implementation of the paper "Topology Adaptive Graph Convolutional Networks" (Du et al., 2017)☆19Dec 3, 2025Updated 3 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated 3 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Ligand-based Virtual Screening using Deep Learning☆16Mar 25, 2025Updated last year
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- KDD 2020: AM-GCN: Adaptive Multi-channel Graph Convolutional Networks☆10Apr 20, 2021Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- A Generative Model for Molecules in 3D Space☆12Nov 10, 2021Updated 4 years ago
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Oct 1, 2019Updated 6 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- ☆13Jul 11, 2017Updated 8 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
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Jan 29, 2019Updated 7 years ago