Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
☆22Apr 21, 2024Updated 2 years ago
Alternatives and similar repositories for molecular_time_series
Users that are interested in molecular_time_series are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Apr 4, 2025Updated last year
- Machine learning accelerated docking screens☆70Jan 20, 2025Updated last year
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated last year
- 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
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Updated this week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- ☆14Mar 7, 2024Updated 2 years 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.
- ☆18Jun 13, 2025Updated last year
- ☆34Apr 28, 2026Updated last month
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 9 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆17Feb 4, 2025Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆10Dec 20, 2023Updated 2 years ago
- ☆13Jul 17, 2025Updated 10 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 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.
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 3 weeks ago
- ☆39Jun 10, 2023Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- Mordred port in cpp☆55Feb 27, 2025Updated last year
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 6 months ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Jan 22, 2024Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated 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.
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 5, 2026Updated last week
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆32Dec 8, 2023Updated 2 years ago
- ☆13Jul 5, 2024Updated last year
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28May 4, 2026Updated last month
- BitBIRCH clustering algorithm☆129Oct 21, 2025Updated 7 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 9 months ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 7 months ago