Some demos using Nvidia RAPIDS for Cheminformatics
☆13Aug 17, 2020Updated 5 years ago
Alternatives and similar repositories for rapids_cheminformatics
Users that are interested in rapids_cheminformatics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- K-means clustering☆22Sep 7, 2021Updated 4 years ago
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 3 years ago
- 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.
- Converts Dynamo tables to star files for coordinate import into RELION 4.0☆14Jul 25, 2023Updated 2 years ago
- Target prediction☆14May 8, 2020Updated 5 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆165Feb 17, 2026Updated 2 months ago
- The App Store for VMD extensions.☆14Jan 14, 2023Updated 3 years ago
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- A series of BERT and Albert model checkpoints trained to reduce gendered correlations in pre-training☆11Oct 22, 2020Updated 5 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 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.
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆48Apr 21, 2026Updated last week
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆12Oct 20, 2019Updated 6 years ago
- This projects utilises vector similarity search from Faiss, in conjunction with chemical fingerprinting to build a scalabale similarity s…☆24Mar 25, 2021Updated 5 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆63Sep 5, 2022Updated 3 years ago
- Official implementation for paper "Raman spectra matching with contrastive representation learning"☆19Nov 22, 2022Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 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.
- Automatic CHARMM-GUI browser interaction with Python☆19Mar 20, 2023Updated 3 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- Open-source protein-based pharmacophore modeling software☆38Feb 15, 2025Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- ☆12Nov 7, 2022Updated 3 years ago
- ☆12Jul 5, 2024Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- ☆17Apr 10, 2024Updated 2 years ago
- ☆97Aug 23, 2024Updated last year
- 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.
- ☆12Mar 14, 2024Updated 2 years ago
- Benchmarking of 1D pattern classification networks☆11Jul 19, 2023Updated 2 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆25Jun 8, 2024Updated last year
- Code for the paper: Spatial and Colour Opponency in Anatomically Constrained Deep Networks☆12Sep 4, 2020Updated 5 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 8 months ago
- DeepREAL: A Deep Learning Powered Multi-scale Modeling Framework Towards Predicting Out-of-distribution Receptor Activity of Ligand Bindi…☆11Apr 23, 2022Updated 4 years ago
- springboot+uploadifive+qiniuyun 写的一个图床网站,页面布局仿照SM.MS... [SpringBoot入门项目]☆10Jul 3, 2017Updated 8 years ago