Mol.Tools is a collection of tools I have built for chemistry, bioinformatics, and other molecular sciences. The projects range from Python packages and GUI software to web apps, visualization tools, and educational resources.
Contact Me - [No marketing or sales emails, please]Elutioplate is a free and open-source webapp for analyzing images of TLC plates. Users can upload images taken with a phone, calculate retention factor, and analyze intensity and color.
ProteoTwirl is Python package, allowing analysis of angle-dependent molecular properties. It can be used to calculate cross-sectional area of proteins or various other analyses of their surfaces or surfaces of their binding pockets.
SMILES-Mapper is a free and open-source web app to visualize how molecular string and file formats are constructed. Enter a SMILES and have an interactive visual explanation of which atoms correspond to which symbols in SMILES and InChI strings, or which lines in MOL, MOL2 and SDF file formats.
Mendeleej is an online periodic table, allowing visualization of a large number of elemental properties, in an intuitive manner, with well-sourced values.
NoClaMe (NOde CLAsification MEtrics)
A small script containing four different metrics for binary
node/vertex classification: top-k and three new metrics NRD,
ANPI and RRCS.
The metrics are designed for binary vertex classification
across multiple graphs, where at least one vertex in each graph
is of the positive (true/1) class. This is often the case
for chemical applications such as reaction site prediction.