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Chemical arrays can be read from multiple external formats (e.g. .sdf , ml2 ) either as standalone arrays, or columns in chemical spreadsheets. These arrays are abbreviated as X_
Reading/Writing Chemical Arrays and Tables
read table mol reads chemical table from file
write table mol writes chemical table to file
Smiles conversion
converts smiles to chemical array
converts chemical array to smiles
Conversion from loaded 3D objects
converts 3D selection to chemical array
converts chemical to 3D and optimize
converts loaded object to 3D and optimize
converts loaded object to 3D ICM object, preserve coordinates
Modifying chemicals
modify chemical perform chemical group modifications on chemical arrays
Generating chemicals. Virtual chemistry
Comparing, Searching and Chemical Matching
Other chemical search related functions
Predicting chemical properties
Chemical superposistion
Pharmacophore analysis
Batch chemical processing,
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