Galaxy | Tool Preview

Descriptors (version 2020.03.4+galaxy1)
In SDF, SMILES, MOL2, PDB or InChI format
If left blank, all descriptors will be calculated

What this tool does

RDKit is an open source toolkit for cheminformatics and machine learning.
This tool calculates various molecular descriptors for the input data. The table below shows a brief overview of the descriptors (or families of related descriptors) which are calculated.

- Gasteiger/Marsili Partial Charges
- BalabanJ
- BertzCT
- Ipc
- HallKierAlpha
- Kappa1 - Kappa3
- Chi0, Chi1
- Chi0n - Chi4n
- Chi0v - Chi4v
- FormalCharge
- MolLogP
- MolMR
- MolWt
- HeavyAtomCount
- HeavyAtomMolWt
- NHOHCount
- NOCount
- NumHAcceptors
- NumHDonors
- NumHeteroatoms
- NumRotatableBonds
- NumValenceElectrons
- RingCount
- SSSR
- TPSA
- LabuteASA
- PEOE_VSA1 - PEOE_VSA14
- SMR_VSA1 - SMR_VSA10
- SlogP_VSA1 - SlogP_VSA12
- EState_VSA1 - EState_VSA11
- VSA_EState1 - VSA_EState10
- Topliss fragments

A full list of the descriptors can be obtained here.

Hint

Use the cut columns from a table tool to select just the desired descriptors. Alternatively, if you just want to calculate a subset of the descriptors, there is an option available to do so.

Input

- SDF Format
- SMILES Format
- Corina MOL2
- PDB
- InChi

Output

Tabular file, where each descriptor (value) is shown in a separate column.