Dockerized Version of the DiffDock model from MIT
☆13May 22, 2023Updated 3 years ago
Alternatives and similar repositories for DiffDock_GPU
Users that are interested in DiffDock_GPU are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- Query sequence database by HMMs arranged in predefined synteny structure☆20Jun 23, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- ☆15Apr 14, 2023Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆10Jul 30, 2024Updated 2 years ago
- ☆18Feb 2, 2026Updated 6 months ago
- ☆13Apr 15, 2024Updated 2 years ago
- ☆11May 25, 2026Updated 2 months ago
- ☆10Dec 20, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆24Jun 23, 2021Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- ☆14Apr 16, 2024Updated 2 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆18Dec 5, 2025Updated 8 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- ☆30Mar 20, 2026Updated 4 months ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 2 years ago
- ☆14Oct 23, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- ☆24Aug 18, 2025Updated 11 months ago
- ☆24Jul 20, 2026Updated 3 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year