High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)
☆16May 3, 2023Updated 2 years ago
Alternatives and similar repositories for HiMap
Users that are interested in HiMap are comparing it to the libraries listed below
Sorting:
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- ☆19Feb 17, 2025Updated last year
- ☆22Apr 7, 2025Updated 10 months ago
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last week
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Nov 2, 2022Updated 3 years ago
- ☆31Jan 26, 2026Updated last month
- ☆21Jan 1, 2026Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated last week
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Dec 29, 2025Updated last month
- Data generation and submission scripts for the QCArchive ecosystem.☆36Feb 19, 2026Updated last week
- ☆20May 28, 2025Updated 9 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- ☆17Jul 30, 2024Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- Kinase-focused fragment library☆67Jan 28, 2026Updated 3 weeks ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆83Sep 11, 2025Updated 5 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 2 years ago
- Multiscale Simulation Tool for Backmapping☆22Feb 7, 2026Updated 2 weeks ago
- Chemical perception tree automated exploration tool.☆19Aug 14, 2018Updated 7 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆20Feb 20, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated this week
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 5 months ago
- Systematic force field optimization.☆157Dec 2, 2024Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 7 months ago
- A comprehensive toolkit for predicting free energies☆58Jan 10, 2025Updated last year
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 6 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated 2 weeks ago
- Modeling with limited data☆60Dec 15, 2025Updated 2 months ago
- ☆29Dec 1, 2020Updated 5 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Feb 19, 2026Updated last week
- ☆42Jan 15, 2026Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆33Oct 3, 2025Updated 4 months ago