NCDK-Excel is Add-in for enabling cheminformatics functions in Excel worksheet.
Input a formula beginning with "NCDK_", "RDKit_", or "OPSIN_" in the Excel cell like the followings.
| Formula | Output | |
|---|---|---|
=NCDK_ECFP4("c1ccccc1C") |
0000...0000 | ECFP4 of toluene created by NCDK |
=NCDK_XLogP("c1ccccc1C") |
2.459 | XLogP calculated by NCDK |
=RDKit_MACCSFingerprint("c1ccccc1C") |
0000...1010 | MACCS fingerprint created by RDKit |
=RDKit_MolBlock("c1ccccc1C") |
"RDKit ... M END" | MolBlock of toluene created by RDKit |
=NCDK_SMILES("RDKit ... M END") |
C1=CC=CC=C1C | SMILES of MolBlock expression of toluene crated by NCDK |
=RDKit_Smiles("c1c(C)cccc1") |
Cc1ccccc1 | SMILES of toluene |
=RDKit_Smiles("c1ccccc1", , TRUE) |
C1=CC=CC=C1 | Kekulize SMILES of benzene |
=NCDK_InChI("c1ccccc1C") |
"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" | InChI created by NCDK |
=NCDK_Tanimoto(NCDK_ECFP4("c1ccccc1"), NCDK_ECFP4("c1(Cl)ccc(C)cc1")) |
0.07 | Tanimoto smilarity between benzene and 4-chlorotoluene based on ECFP4 |
=OPSIN_ParseToSmiles("toluene") |
"CC1=CC=CC=C1" | SMILES of toluene |
=OPSIN_ParseToStdInChIKey("benzene") |
UHOVQNZJYSORNB-UHFFFAOYSA-N | InChIKey of benzene |
Has Substructure
=RDKit_HasSubstructMatch("CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "C1CCCCC1")→ TRUE=RDKit_HasSubstructMatch("CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "c1ccccc1")→ FALSE
Run Reaction SMILES
=RDKit_RunReactionSmiles("[C:1]>>[C:1]C", "Cc1ccccc1")→ "CCc1ccccc1"=RDKit_RunReactionSmiles("[c:1]>>[c:1]C", "Cc1ccccc1")→ "Cc1(Cl)ccccc1"=RDKit_RunReactionSmiles("[c:1][Cl:2].[C:3]B>>[c:1][C:3]", "c1ccccc1Cl.BCCCC")→ "CCCCc1ccccc1"
Impoting SDF
- Click "Import SDF" button in Add-ins tab in ribbon and select SD file. It gives a new worksheet imported the SDF.
Generate picture from SMILES/InChI/MOL block
- Select cells and click "Generate Picture".
- Picture format, color, and toolkit can be selected in
Preference.
Execute NCDK-Excel-x86.msi or NCDK-Excel-x64.msi and launch Excel.
If you want to enable or disable it, go "File" > "Options" > "Add-ins" > "Manage: COM-Add-ins" > "GO..." and check/uncheck 'NCDK for Excel'.
Open the solution file, NCDK-Excel.sln, by Visual Studio 2019 and Build Solution to build it.
Installers are generated in Setup\Release and Setup64\Release folder on Release configuration.
AcidicGroupCount APol AromaticAtomsCount AromaticBondsCount AtomCount AutocorrelationCharge AutocorrelationMass AutocorrelationPolarizability BasicGroupCount BCUT BondCount BPol CarbonTypes ChiChain ChiCluster ChiPathCluster ChiPath CPSA EccentricConnectivityIndex FMF FractionalPSA FractionalCSP3 FSP3 FragmentComplexity GravitationalIndex HBondAcceptorCount HBondDonorCount HybridizationRatio JPlogP KappaShapeIndices KierHallSmarts LargestChain LargestPiSystem LengthOverBreadth LongestAliphaticChain MannholdLogP MDE MomentOfInertia PetitjeanNumber PetitjeanShapeIndex RotatableBondsCount RuleOfFive SmallRing TPSA VABC VAdjMa WeightedPath WHIM WienerNumbers XLogP ZagrebIndex ECFP0 ECFP2 ECFP4 ECFP6 FCFP0 FCFP2 FCFP4 FCFP6 ALogP AMolarRefractivity MolecularWeight ExactMas SMILES InChI InChIKey MolBlock Tanimoto
MACCSFingerprint LayeredFingerprint HashedAtomPairFingerprint HashedTopologicalTorsionFingerprint PatternFingerprint RDKFingerprint AtomPairFingerprint TopologicalTorsionFingerprint Chi0n Chi0v Chi1n Chi1v Chi2n Chi2v Chi3n Chi3v Chi4n Chi4v Kappa1 Kappa2 Kappa3 LabuteASA MolLogP MolMR ExactMW FractionCSP3 HallKierAlpha LipinskiHBA LipinskiHBD NumAliphaticCarbocycles NumAliphaticHeterocycles NumAliphaticRings NumAmideBonds NumAromaticCarbocycles NumAromaticHeterocycles NumAromaticRings NumBridgeheadAtoms NumHBA NumHBD TPSA NumRotatableBonds NumHeteroatoms NumHeterocycles NumRings NumSaturatedCarbocycles NumSaturatedHeterocycles NumSaturatedRings NumSpiroAtoms NumAtoms NumBonds NumHeavyAtoms BalabanJ FormalCharge AtomStereoCenters UnspecifiedAtomStereoCenters MolFormula CXSmiles InchiKey MolBlock PDBBlock TPLBlock XYZBlock Smarts Smiles TanimotoSimilarity AllBitSimilarity AsymmetricSimilarity BraunBlanquetSimilarity CosineSimilarity DiceSimilarity KulczynskiSimilarity McConnaugheySimilarity OnBitSimilarity RusselSimilarity SokalSimilarity TverskySimilarity StripMol
ParseToSmiles ParseToCML
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