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CTS: Chemical Transformation Simulator
1.3.2.2
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Calculate Chemical Speciation Batch Run
Upload a text file of SMILES strings organized into a single column
(
View/download sample batch input file
):
File to upload:
List of chemicals from file:
Edit speciation parameters for batch chemicals
Lookup Chemical
Calculate Ionization Constants (p
K
a) Parameters
Number of decimals for pKa:
pH Lower Limit:
pH Upper Limit:
pH Step Size:
Generate Major Microspecies at pH:
Isoelectric Point (pI)
pH Step Size for Charge Distribution:
Calculate Dominant Tautomer Distribution
Maximum Number of Structures:
at pH:
Calculate Stereoisomers
Maximum Number of Structures:
CTS Workflows
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CTS Home
CTS Basic Information
Execute CTS Workflows
Calculate Chemical Speciation
Run single chemical
Calculate Physicochemical Properties
Generate Transformation Products
Documentation
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