Kylle's Mol Inspector

A small tool for easy inspection of chemical files and for quick vizualization of chemical properties

07/02/2023

Interactive UI

Chemical files-formats like SDF, are not always created in a consitent manner, especially when it comes to custom atomic or bond proprties, charges or aromaticity, which causes errors when loading the files.

This tool provides a way to easily inspect a chemical file, through an interactive user-interface, where simple clicking on an atom/bond reveals how it has been loaded in.

Easy vizualization

Plots over atomic and bond properties can easily be made simple by clicking on the property and a plot is generated, and can be exported as .svg, .png and .pdf

Plot of Boolean Values (Conjugated Bonds)

Plot of Numerical Values

Alternative Plot of Numerical Value

Plot of Categorical Properties

FAQ & Contact

If you found a bug, have a suggestion or want to contact for any other reason, please contact me at : molinspector@kyll.dk

Is it free ? : Yes

Mol-Inspector is free for anyone to use, however the author is not responsible nor liable for it's use, such as chrashes, bugs or file-corruption.

Is it Open Source ? : Not Curently

The current version of Mol-Inspector is not open source, although this may change in the future

Future

Mol-Inspector is a rather small utility program, created as a hobby project in a quite short time-period, as a one-man hobby project, updates, bug-fixes and maintinance in general, is likely to be quite slow.

Limitations

There are several limitations, and known issues with Mol-Inspector, the primary limitations is that Mol-Inspector is build using the python libary RDKit in order to load and handle molecules, which may not be representative of other software.

Contact