livecomsjournal / article_templatesLinks
Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)
☆9Updated 2 years ago
Alternatives and similar repositories for article_templates
Users that are interested in article_templates are comparing it to the libraries listed below
Sorting:
- Data visualizations for biomolecular dynamics☆18Updated 6 years ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆16Updated 6 years ago
- Template-directed automatic generation of transition state structures.☆10Updated 8 years ago
- Make valid molecular graphs!☆22Updated last year
- GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.☆29Updated 6 months ago
- Datasets for open forcefield parameterization and development☆11Updated 5 years ago
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Updated 4 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Python Modeling Interface☆13Updated 3 weeks ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Updated 8 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆34Updated last year
- A conda-smithy repository for ambertools.☆11Updated 3 months ago
- kinetic isotope effect prediction with Gaussian☆15Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 9 months ago
- AstraZeneca add-ons to Orange.☆22Updated 4 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Updated last year
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆17Updated last year
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 15 years ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 8 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago