☆67Mar 16, 2025Updated last year
Alternatives and similar repositories for CADD_Vault
Users that are interested in CADD_Vault are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆55Apr 20, 2026Updated last month
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆21Updated this week
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Contributed and additional nodes for maize☆22Feb 18, 2026Updated 3 months ago
- ☆13Jun 23, 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.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆171May 18, 2026Updated last week
- Toolkit for large scale ADMET modelling☆29May 18, 2026Updated last week
- ☆13Jul 5, 2024Updated last year
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- The Chemical Data Processing Toolkit☆121Updated this week
- 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.
- ☆79Jun 22, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆24Dec 20, 2024Updated last year
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 2 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆25Aug 13, 2024Updated last year
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated last year
- Language models for drug discovery using torchrl☆117Apr 12, 2026Updated last month
- ☆60May 9, 2025Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆119Oct 31, 2023Updated 2 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.
- Practical Cheminformatics Tutorials☆1,247May 2, 2026Updated 3 weeks ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆96Jul 15, 2025Updated 10 months ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆13Jun 3, 2025Updated 11 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆22Feb 20, 2025Updated last year
- The graph-convolutional neural network for pka prediction☆98Jan 11, 2024Updated 2 years ago
- ☆13Jul 24, 2024Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆71Nov 6, 2025Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 5 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆309Feb 22, 2026Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆96Feb 25, 2026Updated 3 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ☆66Nov 28, 2023Updated 2 years ago
- Fully automated high-throughput MD pipeline☆95Mar 11, 2026Updated 2 months ago
- ☆178Apr 22, 2022Updated 4 years ago