TransportTools
==============
*TransportTools* library builds on and extends results of [CAVER](http://caver.cz) and [AQUA-DUCT](http://aquaduct.pl) analyses to provide comprehensive insights into molecular details of transport processes related to biomolecules.
Visit our [homepage](http://labbit.eu/software).
## Overview
Using the *TransportTools* engine, end-users can get access to
* efficient analyses of molecular tunnels in extensive MD simulations, including those originating from massively parallel calculations or very long simulations,
* information on molecular voids in the biomolecules with their actual utilization by small molecules,
* rigorous comparison of transport processes in different simulation sets, e.g., contrasting transport in the original system and system perturbed by mutations, different solvents, presence of ligands, etc.
<br>
From a programmatic point of view, the library will also help to
* simplify custom-made analyses of transport processes, application of various filters on explored molecular voids,
* facilitate further development of tools focusing on the study of transport processes by providing a rich environment and interface to the popular packages in the field.
<br>
Currently, *TransportTools* engine can perform its action in 10 consecutive stages:
1. Preparatory stage including defining transformations needed for unified analyses
2. Processing of input datasets of tunnel networks
3. Layering tunnel clusters to get their simplified representation
4. Computing distances among the layered clusters
5. Clustering the layered clusters into superclusters and creating initial outputs
6. Filtering superclusters and creating filtered outputs
7. Processing datasets of transport events of ligands
8. Layering transport events to get their simplified representation
9. Assigning transport events to tunnel networks in superclusters and creating initial outputs
10. Filtering supercluster with events and creating filtered outputs with events
Note that stages 7-10 depend on the availability of data on transport events from AQUA-DUCT and hence are optional.
## Availability
*TransportTools* is licensed under: [GNU GPL v3 license](https://www.gnu.org/licenses/gpl-3.0.en.html), and
the source code is available at [github.com](https://github.com/labbit-eu/transport_tools).
## Installation
*TransportTools* can be installed either:
<br>
via CONDA:
1. if you do not have already, get [conda management system](https://conda.io/projects/conda/en/latest/user-guide/install/download.html)
2. create new environment for transport tools: conda create --name transport_tools python=3.8
3. activate the environment: conda activate transport_tools
4. install TransportTools and all required dependencies: conda install transport_tools -c labbit -c conda-forge
or PyPi:
1. pip install transport_tools
Additionally, you might want to install following packages to enhance your experience using *TransportTools*:
1. [AmberTools](http://ambermd.org/AmberTools.php) to speed-up trajectory processing with *pytraj* engine; by following these [instructions](http://ambermd.org/GetAmber.php#ambertools)
2. [PyMCubes](https://github.com/pmneila/PyMCubes) to enable supercluster visualization with surface: pip install --upgrade PyMCubes
3. [MSMS](https://ccsb.scripps.edu/msms/) to speed-up supercluster visualization with the surface
To start using *TransportTools* type:
tt_engine.py --help
## Troubleshooting
If you encounter any problems with installation, or the use of *TransportTools* please contact us at [github.com](https://github.com/labbit-eu/transport_tools/issues).
## Documentation
Documentation can be found on [github.com](https://github.com/labbit-eu/transport_tools).
## References
* [Brezovsky et al, 2022: TransportTools: a library for high-throughput analyses of internal voids in biomolecules and ligand transport through them. Bioinformatics 38: 1752-1753](https://doi.org/10.1093/bioinformatics/btab872)
* [Sequeiros-Borja et al, 2023: Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations, MethodsX 10C: 101968](https://www.sciencedirect.com/science/article/pii/S2215016122003429)
## Funding
The initial development of this library was funded by the National Science Centre, Poland - grant no. [2017/25/B/NZ1/01307](https://projekty.ncn.gov.pl/en/index.php?projekt_id=373166) and [2017/26/E/NZ1/00548](https://projekty.ncn.gov.pl/en/index.php?projekt_id=384020).
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"description": "TransportTools\n==============\n\n*TransportTools* library builds on and extends results of [CAVER](http://caver.cz) and [AQUA-DUCT](http://aquaduct.pl) analyses to provide comprehensive insights into molecular details of transport processes related to biomolecules.\n\nVisit our [homepage](http://labbit.eu/software).\n\n## Overview\n\nUsing the *TransportTools* engine, end-users can get access to \n* efficient analyses of molecular tunnels in extensive MD simulations, including those originating from massively parallel calculations or very long simulations,\n* information on molecular voids in the biomolecules with their actual utilization by small molecules, \n* rigorous comparison of transport processes in different simulation sets, e.g., contrasting transport in the original system and system perturbed by mutations, different solvents, presence of ligands, etc.\n\n<br>\n\nFrom a programmatic point of view, the library will also help to \n* simplify custom-made analyses of transport processes, application of various filters on explored molecular voids, \n* facilitate further development of tools focusing on the study of transport processes by providing a rich environment and interface to the popular packages in the field.\n\n<br>\n\nCurrently, *TransportTools* engine can perform its action in 10 consecutive stages:\n1. Preparatory stage including defining transformations needed for unified analyses\n2. Processing of input datasets of tunnel networks\n3. Layering tunnel clusters to get their simplified representation\n4. Computing distances among the layered clusters\n5. Clustering the layered clusters into superclusters and creating initial outputs\n6. Filtering superclusters and creating filtered outputs\n7. Processing datasets of transport events of ligands\n8. Layering transport events to get their simplified representation\n9. Assigning transport events to tunnel networks in superclusters and creating initial outputs \n10. Filtering supercluster with events and creating filtered outputs with events\n\nNote that stages 7-10 depend on the availability of data on transport events from AQUA-DUCT and hence are optional. \n \n \n## Availability\n\n*TransportTools* is licensed under: [GNU GPL v3 license](https://www.gnu.org/licenses/gpl-3.0.en.html), and \nthe source code is available at [github.com](https://github.com/labbit-eu/transport_tools).\n\n## Installation\n\n*TransportTools* can be installed either:\n<br>\n\nvia CONDA:\n1. if you do not have already, get [conda management system](https://conda.io/projects/conda/en/latest/user-guide/install/download.html)\n2. create new environment for transport tools: conda create --name transport_tools python=3.8\n3. activate the environment: conda activate transport_tools \n4. install TransportTools and all required dependencies: conda install transport_tools -c labbit -c conda-forge\n\nor PyPi:\n1. pip install transport_tools\n\nAdditionally, you might want to install following packages to enhance your experience using *TransportTools*:\n1. [AmberTools](http://ambermd.org/AmberTools.php) to speed-up trajectory processing with *pytraj* engine; by following these [instructions](http://ambermd.org/GetAmber.php#ambertools)\n2. [PyMCubes](https://github.com/pmneila/PyMCubes) to enable supercluster visualization with surface: pip install --upgrade PyMCubes\n3. [MSMS](https://ccsb.scripps.edu/msms/) to speed-up supercluster visualization with the surface\n\nTo start using *TransportTools* type:\n\n tt_engine.py --help\n\n \n\n## Troubleshooting\n\nIf you encounter any problems with installation, or the use of *TransportTools* please contact us at [github.com](https://github.com/labbit-eu/transport_tools/issues).\n\n## Documentation\n\nDocumentation can be found on [github.com](https://github.com/labbit-eu/transport_tools).\n\n## References\n* [Brezovsky et al, 2022: TransportTools: a library for high-throughput analyses of internal voids in biomolecules and ligand transport through them. Bioinformatics 38: 1752-1753](https://doi.org/10.1093/bioinformatics/btab872)\n* [Sequeiros-Borja et al, 2023: Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations, MethodsX 10C: 101968](https://www.sciencedirect.com/science/article/pii/S2215016122003429)\n\n## Funding\n The initial development of this library was funded by the National Science Centre, Poland - grant no. [2017/25/B/NZ1/01307](https://projekty.ncn.gov.pl/en/index.php?projekt_id=373166) and [2017/26/E/NZ1/00548](https://projekty.ncn.gov.pl/en/index.php?projekt_id=384020).\n",
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