Chemistry Toolkit Rosetta Wiki
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Break rotatable bonds and report the fragments
Find the graph diameter
Calculate TPSA
Align the depiction using a fixed substructure
Highlight a substructure in the depiction
Depict a compound as an image
Cactvs/Tcl
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
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
22
pages
Explore
Main Page
All Pages
Community
Interactive Maps
Recent Blog Posts
Wiki Content
Recently Changed Pages
Chemistry Toolkit Rosetta Wiki
Break rotatable bonds and report the fragments
Find the graph diameter
Calculate TPSA
Align the depiction using a fixed substructure
Highlight a substructure in the depiction
Depict a compound as an image
Cactvs/Tcl
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
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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