Chemistry Toolkit Rosetta Wiki
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Convert a SMILES string to canonical SMILES
Depict a compound as an image
Convert SMILES file to SD file
Align the depiction using a fixed substructure
Chemistry Toolkit Rosetta Wiki
Heavy atom counts from an SD file
Report the similarity between two structures
Cactvs/Tcl
Break rotatable bonds and report the fragments
Calculate TPSA
Align the depiction using a fixed substructure
Depict a compound as an image
Convert SMILES file to SD file
Convert a SMILES string to canonical SMILES
Change stereochemistry of certain atoms in SMILES file
Cactvs/Python
Convert SMILES file to SD file
Report how many SD file records are within a certain molecular weight range
Working with SD tag data
Convert a SMILES string to canonical SMILES
Ring counts in a SMILES file
Heavy atom counts from an SD file
Detect and report SMILES and SDF parsing errors
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Chemistry Toolkit Rosetta Wiki
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pages
Explore
Main Page
All Pages
Community
Interactive Maps
Recent Blog Posts
Wiki Content
Recently Changed Pages
Convert a SMILES string to canonical SMILES
Depict a compound as an image
Convert SMILES file to SD file
Align the depiction using a fixed substructure
Chemistry Toolkit Rosetta Wiki
Heavy atom counts from an SD file
Report the similarity between two structures
Cactvs/Tcl
Break rotatable bonds and report the fragments
Calculate TPSA
Align the depiction using a fixed substructure
Depict a compound as an image
Convert SMILES file to SD file
Convert a SMILES string to canonical SMILES
Change stereochemistry of certain atoms in SMILES file
Cactvs/Python
Convert SMILES file to SD file
Report how many SD file records are within a certain molecular weight range
Working with SD tag data
Convert a SMILES string to canonical SMILES
Ring counts in a SMILES file
Heavy atom counts from an SD file
Detect and report SMILES and SDF parsing errors
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Overview of Chemistry Toolkit Rosetta solutions using CDK functionality.
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Align the depiction using a fixed substructure
Depict a compound as an image
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