Case Studies from the DeepMol Publication
☆13Jan 23, 2025Updated last year
Alternatives and similar repositories for deepmol_case_studies
Users that are interested in deepmol_case_studies are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Workshop of code testing☆11May 6, 2026Updated 6 months ago
- NP classifier using torch and lightning☆23Jun 1, 2026Updated 5 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆183Mar 26, 2026Updated 7 months ago
- 2D Protein-Ligand Interaction Generator with PLIP output☆10Sep 7, 2025Updated last year
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆12Sep 11, 2025Updated last year
- ☆25Nov 6, 2023Updated 3 years ago
- ☆25Oct 24, 2026Updated 2 weeks ago
- Mol-JEPA multimodal molecular foundation model☆30Oct 14, 2026Updated 3 weeks ago
- Unsupervised Substructure Discovery using Topic Modelling with Automated Annotation.☆23Oct 6, 2026Updated last month
- Binding affinity prediction for drug discovery☆10Aug 28, 2025Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- ☆77Sep 19, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆26Aug 14, 2026Updated 2 months ago
- ARCHIVED legacy compatibility bridge. Active development continues at SergeiNikolenko/Burette.☆21Sep 11, 2026Updated last month
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆17Feb 20, 2021Updated 5 years ago
- ☆17Sep 2, 2026Updated 2 months ago
- ☆16Jan 5, 2021Updated 5 years ago
- Evaluation of Reinforcement Learning in Transformer-based Molecular Design☆11Mar 11, 2024Updated 2 years ago
- A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data☆26Jan 21, 2024Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆12Jun 30, 2026Updated 4 months ago
- QSAR☆16Sep 27, 2025Updated last year
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated last year
- blogpost notebooks☆20Aug 18, 2020Updated 6 years ago
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- Nearest neighbor suspect spectral library for untargeted metabolomics.☆10Aug 25, 2023Updated 3 years ago
- ☆15Updated this week
- 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.
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆28Mar 2, 2024Updated 2 years ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated last month
- CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability☆11Jul 14, 2024Updated 2 years ago
- Computational toolbox for virtual High Throughput Screening☆11Jul 11, 2023Updated 3 years ago
- Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as reference☆10Dec 20, 2019Updated 6 years ago
- ☆13Apr 15, 2024Updated 2 years ago
Are these results useful?