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Summary of Code ExamplesΒΆ

The following table lists the currently available OECookbook examples:

Python program Corresponding recipe Difficulty level Supporting data Required OpenEye toolkits
activity2pdf.py Depicting Activities of Molecules _images/chilly-tiny.png _images/chilly-tiny.png activity.sdf 2013.Feb
addpartialcharge.py Depicting Atom Properties _images/chilly-tiny.png   2014.Feb
addxlogp.py Depicting Atom Properties _images/chilly-tiny.png   2014.Feb
atomprop2img.py Depicting Atom Properties _images/chilly-tiny.png _images/chilly-tiny.png   2014.Feb
can_am1_bcc.py Generating Canonical AM1-BCC Charges _images/chilly-tiny.png _images/chilly-tiny.png charges.mol2 2017.Feb
csv2html.py Depicting CSV or SDF in HTML _images/chilly-tiny.png _images/chilly-tiny.png drugs.csv, drugs.sdf 2014.Feb
csv2pdf.py Depicting CSV or SDF in PDF _images/chilly-tiny.png _images/chilly-tiny.png drugs.csv, drugs.sdf 2014.Feb
csv2xlsx.py Depicting CSV or SDF in XLSX (Excel) _images/chilly-tiny.png _images/chilly-tiny.png drugs.csv, drugs.sdf 2014.Feb
dipole2img.py Visualizing Molecular Dipole Moment _images/chilly-tiny.png _images/chilly-tiny.png _images/chilly-tiny.png   2013.Jun
elecdensity2img.py Visualizing Electron Density _images/chilly-tiny.png _images/chilly-tiny.png _images/chilly-tiny.png 1eta.mtz, 1eta_ligand.sdf 2014.Feb
enumfrags.py Enumerating Fragment Combinations _images/chilly-tiny.png _images/chilly-tiny.png   2014.Feb
enumsubstitutions.py Enumerating Atom Substitutions _images/chilly-tiny.png   2013.Feb
enumfrags2pdf.py Depicting Fragment Combinations _images/chilly-tiny.png _images/chilly-tiny.png   2014.Jun
fpoverlap2img.py Depicting Molecule Similarity Based on Fingerprints updated _images/chilly-tiny.png _images/chilly-tiny.png   2013.Feb
frags2img.py Highlighting Fragments _images/chilly-tiny.png _images/chilly-tiny.png   2014.Feb
frags2pdf.py Highlighting Fragments _images/chilly-tiny.png _images/chilly-tiny.png   2014.Feb
fragxlogp2img.py Depicting Fragment Contributions of XLogP _images/chilly-tiny.png _images/chilly-tiny.png   2014.Feb
fragxlogp2pdf.py Depicting Fragment Contributions of XLogP _images/chilly-tiny.png _images/chilly-tiny.png   2014.Feb
getcore.py Finding Core Fragment of a Molecule Series _images/chilly-tiny.png _images/chilly-tiny.png getcore-test.smi 2014.Feb
libgen2pdf.py Depicting Library Generation _images/chilly-tiny.png _images/chilly-tiny.png amide.rxn, carboxylicacids.smi, primaryamines.smi 2013.Feb
mol2img.py Depicting Molecule in JPG _images/chilly-tiny.png   2013.Feb
moldb_create.py Manipulating Large Molecule Files _images/chilly-tiny.png   2014.Feb
moldb_complexitysort.py Manipulating Large Molecule Files _images/chilly-tiny.png   2014.Feb
moldb_gettitles.py Manipulating Large Molecule Files _images/chilly-tiny.png   2014.Feb
moldb_molchunk.py Manipulating Large Molecule Files _images/chilly-tiny.png _images/chilly-tiny.png   2014.Feb
moldb_molcount.py Manipulating Large Molecule Files _images/chilly-tiny.png   2014.Feb
moldb_molextract.py Manipulating Large Molecule Files _images/chilly-tiny.png   2014.Feb
moldb_randomsample.py Manipulating Large Molecule Files _images/chilly-tiny.png   2014.Feb
moldb_simcalc.py Similarity Searching of Large Molecule Files _images/chilly-tiny.png _images/chilly-tiny.png   2014.Feb
mdlsearches2pdf.py Depicting Multiple Matches _images/chilly-tiny.png _images/chilly-tiny.png query-A.mol, query-B.mol, query-C.mol, targets.ism 2014.Jun
peptide2img.py Depicting Peptides _images/chilly-tiny.png   2017.Feb
psa2img.py and psa_utils.py Depicting Topological Polar Surface Area _images/chilly-tiny.png _images/chilly-tiny.png   2013.Feb
psa2pdf.py and psa_utils.py Depicting Topological Polar Surface Area _images/chilly-tiny.png _images/chilly-tiny.png   2013.Feb
reaction2img.py Depicting Reaction Components _images/chilly-tiny.png _images/chilly-tiny.png ugi.rxn 2013.Feb
roc2img.py Drawing ROC Curve _images/chilly-tiny.png _images/chilly-tiny.png actives.txt, scores.txt  
symmetry2img.py Depicting Molecular Graph Symmetry _images/chilly-tiny.png   2014.Jun
simple-oeviz.py OEViz - A Simple Depiction Web Service _images/chilly-tiny.png _images/chilly-tiny.png   2014.Jun
xlogp2img.py Depicting Atom Contributions of XLogP _images/chilly-tiny.png _images/chilly-tiny.png   2013.Feb
xlogp2pdf.py Depicting Atom Contributions of XLogP _images/chilly-tiny.png _images/chilly-tiny.png   2013.Feb