☆69Mar 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.☆57Updated this week
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆22Jun 16, 2026Updated 3 weeks ago
- 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☆23Feb 18, 2026Updated 4 months ago
- ☆13Jun 23, 2025Updated last year
- 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.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated last month
- ☆13Jul 5, 2024Updated 2 years ago
- Toolkit for large scale ADMET modelling☆30May 25, 2026Updated last month
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 2 weeks 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.☆75May 19, 2025Updated last year
- The Chemical Data Processing Toolkit☆123Updated this week
- 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.
- ☆79Jun 22, 2024Updated 2 years ago
- 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☆25Dec 20, 2024Updated last year
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 4 months ago
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated last year
- Language models for drug discovery using torchrl☆117Apr 12, 2026Updated 2 months ago
- ☆60May 9, 2025Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆123Jun 12, 2026Updated 3 weeks ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆28Aug 13, 2024Updated last year
- 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.
- Practical Cheminformatics Tutorials☆1,272May 2, 2026Updated 2 months 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)☆98Jul 15, 2025Updated 11 months ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆16Jun 3, 2025Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- The graph-convolutional neural network for pka prediction☆100Jan 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 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆26Dec 24, 2025Updated 6 months 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.
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆328Feb 22, 2026Updated 4 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☆98Feb 25, 2026Updated 4 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ☆66Nov 28, 2023Updated 2 years ago
- Fully automated high-throughput MD pipeline☆100Mar 11, 2026Updated 3 months ago
- ☆179Apr 22, 2022Updated 4 years ago