Dermal Smiles Scripts

	A	B	C	D	E	F	G	H	I	J
1	Name	status	Category	Developer	Input- name	Input- SMILES	Input- CSID	Input- CAS	Output	Notes

2	getSMILES	done	gChem	Rich Apodaca	yes	yes	no	yes	NOT FOUND	does not render aromatics correctly
3	getCSSMILES	done	gONS	Andrew Lang	yes	yes	yes	yes	SMILES	renders aromatics correctly
4	getImage	done	gChem	Rich Apodaca	yes	yes	no	yes	NOT FOUND	does not scale with cell - should scale once Markus fixes it
5	getChemSpiderID	done	gChem	Rich Apodaca	yes	yes	no	yes	CSID
6	getCAS	done	gChem	Rich Apodaca	yes	yes	no	yes	CAS	may return multiple
7	getSDF	done	gChem	Rich Apodaca	yes	yes	yes	yes	SDF	large amount of text returned
8	getInChIKey	done	gChem	Rich Apodaca	yes	yes	no	yes	InChIKey
9	getInChI	done	gChem	Rich Apodaca	yes	yes	no	yes	InChI
10	getSynonyms	done	gChem	Rich Apodaca	yes	yes	no	yes	names, CAS, ZINC	may return multiple
11	TwirlyMol Gadget	done	Gadget	Andrew Lang	yes	yes	no	yes	Interactive 3D structure in gadget window - currently only visible to owner	http://lxsrv7.oru.edu/~alang/gadgets/twirlymol/
12	ChemDoodle HNMR Gadget	done	Gadget	Andrew Lang	yes	yes	no	yes	Interactive HNMR spectrum in gadget window - open data HNMR from ChemSpider - currently only visible to owner	http://lxsrv7.oru.edu/~alang/gadgets/chemdoodle/
13	getAlogP	done	gCDK	Andrew Lang	yes	yes	no	yes	logP	predicted logP
14	getAMR	done	gCDK	Andrew Lang	yes	yes	no	yes	AMR	predicted molar refractivity
15	getbpol	done	gCDK	Andrew Lang	yes	yes	no	yes	polarizability descriptor	The sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).
16	getnHBacc	done	gCDK	Andrew Lang	yes	yes	no	yes	number of H-bond acceptors
17	getnHBdon	done	gCDK	Andrew Lang	yes	yes	no	yes	number of Hbond donors
18	getnAtomP	done	gCDK	Andrew Lang	yes	yes	no	yes	number of atoms in the largest pi chain
19	getnRotB	done	gCDK	Andrew Lang	yes	yes	no	yes	number of rotatable bonds
20	getLipinskiFailures	done	gCDK	Andrew Lang	yes	yes	no	yes	number of rule of 5 failures
21	getTopoPSA	done	gCDK	Andrew Lang	yes	yes	no	yes	predicted polar surface area
22	getMW	done	gCDK	Andrew Lang	yes	yes	no	yes	molecular weight
23	getXlogP	done	gCDK	Andrew Lang	yes	yes	no	yes	logP	predicted logP
24	getCSID	done	gONS	Andrew Lang	yes	yes	no	yes	CSID
25	getMP	done	gONS	Andrew Lang	yes	yes	yes	yes	MP (C)	NOT FOUND
26	getCSImage	done	gONS	Andrew Lang	yes	yes	yes	yes	molecule image from ChemSpider
27	getCSPredictedDensity	done	gONS	Andrew Lang	yes	yes	yes	yes	predicted density from ChemSpider
28	getPredictedMP	done	gONS	Andrew Lang	yes	yes	yes	yes	predicted mp from Model010	Returns the predicted melting point for any compound in ChemSpider
29	getMP	done	gONS	Andrew Lang	yes	yes	yes	yes	average experimental mp
30	getMC	done	gONS	Andrew Lang	yes	yes	yes	yes	average molar concentration	input solute then solvent
31	getX2M	done	gONS	Andrew Lang	yes	yes	yes	yes	molar concentration	enter solute, solvent then mole fraction
32	getMassRatio2M	done	gONS	Andrew Lang	yes	yes	yes	yes	molar concentration	enter solute, solvent then g solute/100g solvent
33	getMassFraction2M	done	gONS	Andrew Lang	yes	yes	yes	yes	molar concentration	enter solute, solvent then g solute/100g solution
34	getNMR	pending	gONS	Andrew Lang	na	na	na	na	link to webpage that displays interactive NMR via ChemDoodle	enter link to JCAMP-DX file
35	getCSNMR	pending	gONS	Andrew Lang	yes	yes	yes	yes	link to webpage that displays interactive NMR via ChemDoodle from first HNMR OpenData entry on ChemSpider
36	getCSlink	pending	gONS	Andrew Lang	yes	yes	yes	yes	link to the ChemSpider entry for a compound
37	getSHEGreenETH	pending	gONS	Andrew Lang	yes	yes	yes	yes	Aggregate Safety Health Environment ETH value
38	getInCRC	done	gDrexel	Andrew Lang	yes	no	no	yes	"yes" if in CRC; "no" if not	case sensitive; compound names start with capital letter; will also report yes if string found in longer name
39	DOI2Title	done	gDrexel	Andrew Lang	no	no	no	no	article title	input DOI, e.g. "10.1021/ed100009a"
40	DOI2Access	done	gDrexel	Andrew Lang	no	no	no	no	"yes" if available electronically from Drexel Libraries; "no" if not	input DOI, e.g. "10.1021/ed100009a"
41	getV-AD	done	gONS	Andrew Lang	yes	yes	yes	yes	McGowan Characteristic Volume	Abraham Descriptor
42	getTempMC	done	gONS	Andrew Lang	yes	yes	yes	yes	solubility in Molar	enter solute, solubility in M at 25C, desired temperature in C - WARNING in case of error returns 0C
43	getSolventBP	done	gONS	Andrew Lang	yes	yes	yes	yes	boiling point in C
44	getVABC	done	gCDK	Andrew Lang	yes	yes	yes	yes	Van Der Waals Volume	From: http://www.ccl.net/qsar/archives/att-0569/vanderWaals_pdf - also in CDK but currently not available via CDK web services.
45	getSMILES2L	done	gONS	Andrew Lang	no	yes	no	no	Ven Der Waals Length
46	getEccentricity	done	gONS	Andrew Lang	yes	yes	yes	yes	3D Van Der Waals Based Eccentricity
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50	591-50-4		Ic1ccccc1	NOT FOUND
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