CSIR CIMAP AROMA | PaDel Tool

PaDEL-Descriptor Tool

Calculate 1D, 2D, and 3D molecular descriptors and fingerprints for chemical structures.

Enter Molecule

One molecule per line or comma separated. 0 characters

Or upload a structure file

.smi, .sdf, .mol, .mdl, .txt — max 200 MB

Descriptors

2D DescriptorsTopological, constitutional, and 2D molecular descriptors 3D Descriptors3D geometry and conformational descriptors FingerprintsMACCS, PubChem, Klekota-Roth, Estate, etc.

Advanced Options

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Processing Controls

CPU Threads (-threads)

Java Heap Memory Limit (-Xmx)

Structure Cleaning & Output Options

Remove Salts (-removesalt)

Standardize Nitro Groups (-standardizenitro)

Standardize Tautomers (-standardizetautomers)

Retain Input Order (-retainorder)

Use Filename as Molecule Name (-usefilenameasmolname)

Calculating descriptors & fingerprints...

Please wait while the PaDEL Java Engine runs.

AromaDb: A Database of Plant's Aroma Molecules

PaDEL-Descriptor Tool

Enter Molecule

Descriptors

Advanced Options

Processing Controls

Structure Cleaning & Output Options

Results Summary

Descriptor Explorer