Tautomer ratios in solution
☆28Sep 20, 2021Updated 5 years ago
Alternatives and similar repositories for neutromeratio
Users that are interested in neutromeratio are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆17Sep 24, 2023Updated 3 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.
- ☆44Feb 15, 2022Updated 4 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- ☆25Oct 30, 2020Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 7 months ago
- ☆22Aug 30, 2022Updated 4 years ago
- Real time monitoring and visualization of Amber MD simulations☆16Feb 6, 2020Updated 6 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆27Jul 9, 2020Updated 6 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.
- ☆20Jan 31, 2021Updated 5 years ago
- ☆78Aug 3, 2023Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- Experiments with expanded ensembles to explore chemical space☆204Oct 28, 2025Updated last year
- ☆52Oct 8, 2020Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- ☆13Jul 14, 2025Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- Rigid Body Dynamics with OpenMM☆13May 29, 2018Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems☆18Mar 8, 2019Updated 7 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- ☆26Dec 4, 2019Updated 6 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 28, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆33May 26, 2023Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 4 years ago
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 3 weeks ago