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scaffvis's Introduction

Scaffold Visualizer

Scaffold Visualizer is an interactive tool for scaffold-based hierarchical visualization of chemical space.

Documentation

Demo Instance

A demo instance of Scaffold Visualizer is available at http://scaffvis.projekty.ms.mff.cuni.cz:9000/

Hierarchy

The visualization uses a Pubchem based scaffold hierarchy as a background. This background hierarchy can be downloaded independently in CSV format from http://scaffvis.projekty.ms.mff.cuni.cz/hierarchy.7z. Please note that this hierarchy export is supposed to be used for independent research and can not be directly used by Scaffold Visualizer.

License

GNU General Public License version 3

Citation

Velkoborsky, J., & Hoksza, D. (2016). Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization. Journal of Cheminformatics, 8(74) [DOI:10.1186/s13321-016-0186-7]

scaffvis's People

Contributors

velkoborsky avatar davidhoksza avatar

Stargazers

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Watchers

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Forkers

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scaffvis's Issues

installation

Having trouble with installation. Followed procedures (download jchem zip and copied required files to scaff-vis folder. Don't appear to find an installation file. Build.sbt looks promising, but not for a windows installation. Please point me to relevant documents/steps.

Thanks,
David

Server execution error

Hi,

I have just started my PhD and am doing a project that involves generating scaffolds for use in deep learning, so have been trying to use your code. Unfortunately I've been having some issues, which I think are largely due to having different versions of JChem and the required libraries. I've also noticed several errors associated with chirality when importing the PubChem files.

When I load the server, there is the error 'Error calculating scaffolds from molecule' and also 'Execution exception[[RuntimeException: java.lang.NoClassDefFoundError: com/chemaxon/marvin/editor/model/properties/NonVisiblePropertyKey]]'

Do you have any ideas about how to solve these errors, or do you have a copy of the version of JChem Suite 16.1.4.0 and its associated libraries that you used to develop this code, that could help me overcome these problems?

I am running Ubuntu 20.04; Java JDK 8; JChem 20.19.0

All the best,
Izzy

Screenshot from 2020-11-17 14-33-23
Screenshot from 2020-11-17 14-33-42

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