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CBDD Group

Chemical Descriptor Calculator

Use SMILES to calculate chemical descriptors

Input your SMILES: Example Draw Select chemical features:

Constitution(30)
Topology(35)
Connectivity(44)
Kappa(7)
EState(237)
Autocorrelation-moran(32)
Autocorrelation-geary(32)
Autocorrelation-broto(32)
Molecular properties(6)
Charge(25)
Moe-Type descriptors(60)

Upload file (Formats: *.smi, *.sdf)

Upload your file: Example

Select chemical features:

Constitution(30)
Topology(35)
Connectivity(44)
Kappa(7)
EState(237)
Autocorrelation-moran(32)
Autocorrelation-geary(32)
Autocorrelation-broto(32)
Molecular properties(6)
Charge(25)
Moe-Type descriptors(60)

Use SMILES to calculate molecular descriptors

Input your SMILES: Example Draw Please select Fingerprints:

Upload file (Format: *.sdf)

Upload your file: Example

Please select Fingerprints:

Note:

Usage: Click here for help when you meet a problem.
Batch computing limit : 5,000 molecules at one time. If there are some very large molecules, please reduce the number in response to the situation.

Visits since Aug 20, 2015

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E-mail: biomed@csu.edu.cn