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PaDEL-descriptor (version 1.0)

sdf/smile/mol2 file:

Detect the aroamaticity:

Remove salt:

Standardize nitro groups:

Set run time for individual molecule:

In miliseconds

Workers for the job:

Set number of threads. -1 for maximun

Maximum waiting job per thread. :

Put -1 for maximum uitility or put positive inetger values upto 50

convert in 3D:

Retain 3D coordinates:

calculate 2d descriptors:

calculate 3d descriptors:

calculate fingerprints:

Retain molecules order:

Input may be any sdf,smile or mol2 file and output file will be in CSV format.