Command files needed to install LigParGen locally
☆17Nov 28, 2017Updated 8 years ago
Alternatives and similar repositories for LigParGen-CommandFiles
Users that are interested in LigParGen-CommandFiles are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- ☆85Dec 18, 2024Updated last year
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 8 years ago
- Generation, analysis and visualization of reticular ornaments using Gavrog, now coming to a browser near you. Demo at http://gavrog.org/w…☆11Mar 4, 2023Updated 3 years ago
- LigParGen package version☆14Aug 20, 2026Updated last month
- 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.
- Examples of applications of pymbar to various problems in simulation and experiment☆24Jan 16, 2015Updated 11 years ago
- USER-MESO package for LAMMPS☆13Oct 9, 2016Updated 9 years ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Jun 5, 2026Updated 3 months ago
- Gromacs to Lammps simulation converter☆95Dec 9, 2023Updated 2 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 13 years ago
- ☆13Jul 13, 2019Updated 7 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.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 months ago
- interactive SDF Viewer presented originally at the RDKit UGM 2014☆21Jun 23, 2017Updated 9 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- ☆11Aug 30, 2020Updated 6 years ago
- A VMD script to calculate side-chain and backbone dihedrals (torsion angles)☆14Jun 4, 2016Updated 10 years ago
- ☆32Jul 8, 2026Updated 2 months ago
- 针对开源模拟软件Lammps导出的数据文件,个人采用Python脚本进行数据处理并科研绘图,并取得相关的论文成果。☆51Jun 9, 2021Updated 5 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆15Jan 21, 2020Updated 6 years ago
- 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.
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆39Nov 2, 2022Updated 3 years ago
- ☆23Jul 29, 2026Updated last month
- Project to convert PDF files to Text files using google OCR☆13May 6, 2024Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- NAMD-xtb-QMMM-interface☆13Jul 21, 2020Updated 6 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆140May 24, 2024Updated 2 years ago
- Porosity analysis tool☆19Oct 22, 2021Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.☆13Feb 28, 2018Updated 8 years ago
- 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.
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆15Dec 12, 2022Updated 3 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆23Aug 15, 2025Updated last year
- ☆24Jan 16, 2024Updated 2 years ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Automatic Topological Generator for Framework Structures☆20Mar 20, 2018Updated 8 years ago
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆17Jan 27, 2025Updated last year