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Structure Preprocessing
File check
Validation of molecules
Standardization of molecules
Custom Preprocessing
Data Preprocessing
Imputation of missing values
Removing low variance features
Removing high correlation features
Univariate feature selection
Tree-based feature selection
RFE feature selection
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| Step 1: Upload your file
Choose your file (Format: *.sdf):
Example
Format converter
Embed properties or not
Note:
| Validation types:
IsNoneValidation
: Check the molecule is none or not.
NoAtomValidation
: Check atoms. Logs an error if the molecule has no atoms.
FragmentValidation
: Logs an warning if certain fragments are present
NeutralValidation
: Logs an info if not an overall neutral system.
IsotopeValidation
: Logs an info if molecule contains isotopes.
E-mail: biomed@csu.edu.cn
