HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-meansView on GitHub
☆16Mar 8, 2024Updated 2 years ago
Alternatives and similar repositories for Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means
Users that are interested in Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Jun 16, 2020Updated 6 years ago
- ☆35Jun 18, 2025Updated last year
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated 2 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Nov 20, 2025Updated 8 months ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆12Jul 31, 2020Updated 5 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆17Dec 14, 2023Updated 2 years ago
- ☆10Nov 10, 2023Updated 2 years ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 5 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jul 6, 2026Updated 3 weeks ago
- Few-shot machine learning for low-data drug discovery.☆20Jun 24, 2022Updated 4 years ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 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.
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆12Oct 26, 2021Updated 4 years ago
- The MolE pre-training framework to learn general molecular representations from unlabeled structures☆12May 26, 2025Updated last year
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆11Jun 16, 2022Updated 4 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆50Jun 2, 2025Updated last year
- A Python-based Effective Feature Generation Tool from DNA, RNA, and Protein Sequences☆97Aug 14, 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.
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- A curated list of awesome Molecular Modeling And Drug Discovery 🔥☆11Jul 21, 2022Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- Submission for the 2020 Facebook community challenge☆10May 29, 2021Updated 5 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆12Jun 15, 2019Updated 7 years ago
- This is the open source repository of my Recursive Neural Network for the BioCreative 6 track5 - chemprot task.☆11Feb 22, 2019Updated 7 years ago
- ☆11Dec 27, 2021Updated 4 years ago
- Using MolE pre-trained representation to predict novel antimicrobial compounds☆12Aug 28, 2025Updated 11 months 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.
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- ☆11Jun 28, 2019Updated 7 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆131Sep 17, 2024Updated last year
- Graph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.☆65Mar 9, 2026Updated 4 months ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 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 6 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