High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)
☆17May 3, 2023Updated 3 years ago
Alternatives and similar repositories for HiMap
Users that are interested in HiMap are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated tools for submitting molecules to QCFractal☆26Jul 7, 2026Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- ☆21Feb 17, 2025Updated last year
- ☆23Aug 25, 2023Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆39Jul 6, 2026Updated 2 weeks 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.
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆17Mar 18, 2026Updated 4 months ago
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆24Jul 7, 2026Updated 2 weeks ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- ☆17Jul 30, 2024Updated last year
- Kinase-focused fragment library☆69Jun 3, 2026Updated last month
- ☆24May 8, 2026Updated 2 months 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.
- ☆11Nov 23, 2018Updated 7 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- ☆31Jul 8, 2026Updated last week
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated 9 months ago
- ☆27Mar 9, 2026Updated 4 months ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 4 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 16, 2026Updated last month
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 3 weeks 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.
- Package for consistent reporting of relative free energy results☆42Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- STORMM: Structure and TOpology Replica Molecular Mechanics☆84Sep 11, 2025Updated 10 months ago
- Modeling with limited data☆65Dec 15, 2025Updated 7 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 5 months ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123May 1, 2026Updated 2 months ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆21May 28, 2025Updated last year
- 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.
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- Alchemical mutation scoring map☆45Jul 7, 2026Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Jul 14, 2026Updated last week
- ☆29Dec 1, 2020Updated 5 years ago
- ☆26Jun 2, 2026Updated last month
- ☆48Apr 24, 2026Updated 2 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago