A universal toolkit for rapid location and characterization of channels and pores in biomacromolecules.
To compile all projects:
- Visual Studio 2019 recommended.
- Webchemistry dependencies
The algorithm is implemented in a popular web service available at: https://moleonline.cz/.
Should you find this toolkit useful please cite one of the publications based on what you used:
- Sehnal,D., Vařeková,R.S., Berka,K., Pravda,L., Navrátilová,V., Banáš,P., Ionescu, C.M., Otyepka,M. and Koča,J. (2013) MOLE 2.0: Advanced approach for analysis of biomacromolecular channels. J. Cheminform., 5, 39.
- Lukáš Pravda, David Sehnal, Dominik Toušek, Veronika Navrátilová, Václav Bazgier, Karel Berka, Radka Svobodová Vařeková, Jaroslav Koča, Michal Otyepka. (2018) MOLEonline: a web-based tool for analyzing channels, tunnels and pores (2018 update) Nucleic acids research 46 (W1), W368-W373.