diff data/Sample.csv @ 0:4816e4a8ae95 draft default tip

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/data/Sample.csv	Wed Jan 20 09:23:18 2016 -0500
@@ -0,0 +1,101 @@
+"Name","MolecularFormula","MolecularWeight","ExactMass","HeavyAtoms","Rings","AromaticRings","MolecularVolume","RotatableBonds","HydrogenBondDonors","HydrogenBondAcceptors","SLogP","SMR","TPSA","Fsp3Carbons","Sp3Carbons","MolecularComplexity"
+"Elinogrel","C20H15ClFN5O5S2","523.95","523.0187","34","4","4","389.73","6","4","10","5.81","128.53","142.16","0.05","1","86"
+"Rolapitant","C25H26F6N2O2","500.48","500.1898","35","4","2","427.34","7","2","4","6.59","117.77","50.36","0.48","12","67"
+"Tozasertib","C23H28N8OS","464.59","464.2107","33","5","3","403.50","7","3","9","4.49","132.16","102.07","0.39","9","79"
+"Coleneuramide","C39H68N2O8","692.97","692.4976","49","5","0","708.50","12","6","10","6.59","191.02","159.65","0.95","37","66"
+"Esomeprazole","C17H19N3O3S","345.42","345.1147","24","3","3","292.28","5","1","6","3.61","93.09","77.10","0.29","5","74"
+"Ertapenem","C22H25N3O7S","475.51","475.1413","33","4","1","420.74","7","5","10","2.37","121.99","156.27","0.45","10","70"
+"Reboxetine","C19H23NO3","313.39","313.1678","23","3","2","299.91","6","1","4","4.62","92.50","41.79","0.37","7","57"
+"Vernakalant","C20H31NO4","349.46","349.2253","25","3","1","344.82","7","1","5","4.35","100.45","51.16","0.70","14","58"
+"Solabegron","C23H23ClN2O3","410.89","410.1397","29","3","3","373.86","9","4","5","5.29","118.08","81.59","0.17","4","54"
+"Rotigaptide","C28H39N7O9","617.65","617.2809","44","3","1","574.69","12","7","16","-0.81","157.61","240.57","0.54","15","61"
+"Methynodiol diacetate","C25H34O4","398.54","398.2457","29","4","0","413.58","4","0","4","5.24","111.54","52.60","0.76","19","38"
+"Phytic acid","C6H18O24P6","660.04","659.8614","36","1","0","429.94","12","12","24","0.63","102.93","400.56","1.00","6","28"
+"Lubiprostone","C20H32F2O5","390.46","390.2218","27","2","0","380.65","11","2","5","5.17","97.01","85.90","0.90","18","45"
+"Fluperolone acetate","C24H31FO6","434.50","434.2105","31","4","0","419.93","4","2","6","3.75","111.59","100.90","0.71","17","48"
+"Oxytetracycline","C22H24N2O9","460.43","460.1482","33","4","1","408.81","2","7","11","-0.38","112.47","201.85","0.41","9","60"
+"Suloctidil","C20H35NOS","337.56","337.2439","23","1","1","361.68","12","2","2","6.42","104.75","32.26","0.70","14","50"
+"Hetacillin","C19H23N3O4S","389.47","389.1409","27","4","1","347.75","3","2","7","2.84","103.32","89.95","0.53","10","64"
+"Levopropoxyphene","C22H29NO2","339.47","339.2198","25","2","2","352.74","9","0","3","4.56","102.86","29.54","0.41","9","49"
+"Quinidine","C20H24N2O2","324.42","324.1838","24","5","2","303.26","4","1","4","4.03","96.52","45.59","0.45","9","59"
+"Levomethadyl acetate","C23H31NO2","353.50","353.2355","26","2","2","370.04","9","0","3","5.23","108.30","29.54","0.43","10","48"
+"Talampicillin","C24H23N3O6S","481.52","481.1308","34","5","2","418.01","6","2","9","2.79","124.13","130.10","0.33","8","62"
+"Fusidic acid","C31H48O6","516.71","516.3451","37","4","0","537.60","6","3","6","6.53","144.09","104.06","0.81","25","42"
+"Metoserpate","C24H32N2O5","428.52","428.2311","31","5","1","403.81","5","1","7","4.19","119.34","69.26","0.62","15","67"
+"Epitetracycline","C22H24N2O8","444.43","444.1533","32","4","1","400.02","2","6","10","0.36","110.56","181.62","0.41","9","64"
+"Quinidine","C20H24N2O2","324.42","324.1838","24","5","2","303.26","4","1","4","4.03","96.52","45.59","0.45","9","59"
+"Boceprevir","C27H45N5O5","519.68","519.3421","37","3","0","524.33","12","4","10","3.14","141.55","150.70","0.81","22","62"
+"Amrubicin","C25H25NO9","483.47","483.1529","35","5","2","423.81","3","5","10","2.06","121.73","178.68","0.40","10","62"
+"Clentiazem","C22H25ClN2O4S","448.96","448.1224","30","3","2","400.04","7","0","6","4.88","121.00","59.08","0.36","8","73"
+"Quinidine","C20H24N2O2","324.42","324.1838","24","5","2","303.26","4","1","4","4.03","96.52","45.59","0.45","9","60"
+"Trandolapril","C24H34N2O5","430.54","430.2468","31","3","1","425.89","10","2","7","4.20","118.95","95.94","0.62","15","60"
+"Chlorhexidine","C22H30Cl2N10","505.45","504.2032","34","2","2","456.66","17","10","10","4.74","142.78","167.58","0.27","6","46"
+"Trestolone acetate","C21H30O3","330.46","330.2195","24","4","0","340.87","2","0","3","4.59","92.71","43.37","0.81","17","37"
+"Tixocortol pivalate","C26H38O5S","462.64","462.2440","32","4","0","460.82","5","2","5","4.95","126.49","91.67","0.81","21","47"
+"Vidarabine","C10H14N5O7P","347.22","347.0631","23","3","2","248.48","4","5","12","-0.38","75.41","188.14","0.50","5","75"
+"Testosterone","C27H34O3","406.56","406.2508","30","5","1","413.49","4","0","3","5.96","117.25","43.37","0.63","17","38"
+"Quingestanol acetate","C27H36O3","408.57","408.2664","30","5","0","427.03","4","0","3","6.52","118.25","35.53","0.74","20","38"
+"Triamcinolone acetonide phosphate","C24H32FO9P","514.48","514.1768","35","5","0","456.41","4","3","9","4.59","122.28","143.73","0.75","18","65"
+"Stirofos","C10H9Cl4O4P","365.96","363.8993","19","1","1","263.57","5","0","4","5.60","78.01","44.76","0.20","2","37"
+"Benphothiamine","C19H23N4O6PS","466.45","466.1076","31","2","2","402.06","10","3","10","3.26","116.68","155.94","0.26","5","73"
+"Tamoxifen","C26H29NO","371.51","371.2249","28","3","3","381.97","8","0","2","6.57","120.56","12.47","0.23","6","48"
+"Fostriecin","C19H27O9P","430.39","430.1393","29","1","0","408.00","11","5","9","2.83","107.71","155.82","0.42","8","52"
+"Fluocortolone","C22H29FO4","376.46","376.2050","27","4","0","370.39","2","2","4","3.49","99.93","74.60","0.73","16","47"
+"Sulbactam pivoxil","C14H21NO7S","347.38","347.1039","23","2","0","309.16","6","0","8","2.15","80.12","107.05","0.79","11","64"
+"Alemcinal","C38H67NO10","697.94","697.4765","49","4","0","710.14","8","2","11","8.92","192.05","133.66","0.92","35","64"
+"Lobeline","C22H27NO2","337.46","337.2042","25","3","2","340.38","6","1","3","4.81","101.62","40.54","0.41","9","52"
+"Loracarbef","C16H16ClN3O4","349.77","349.0829","24","3","1","302.27","4","3","7","1.28","86.71","112.73","0.31","5","57"
+"Clobetasone","C22H26ClFO4","408.89","408.1504","28","4","0","382.96","2","1","4","4.21","104.09","71.44","0.68","15","47"
+"Estradiol cypionate","C26H36O3","396.56","396.2664","29","5","1","401.47","5","1","3","6.42","114.31","46.53","0.73","19","42"
+"Cilobamine","C17H23Cl2NO","328.28","327.1157","21","4","1","293.17","3","2","2","4.94","88.89","32.26","0.65","11","53"
+"Sitagliptin","C16H15F6N5O","407.31","407.1181","28","3","2","310.85","5","1","6","2.59","84.06","77.04","0.44","7","67"
+"Doxibetasol","C22H29FO4","376.46","376.2050","27","4","0","370.39","1","2","4","3.78","100.07","74.60","0.73","16","46"
+"Fazadinium","C28H24N6+2","444.53","444.2062","34","6","4","404.24","4","0","6","6.77","138.25","42.34","0.07","2","49"
+"Protokylol","C18H21NO5","331.36","331.1420","24","3","2","300.19","6","4","6","2.65","89.47","95.32","0.33","6","56"
+"Methylprednisolone aceponate","C27H36O7","472.57","472.2461","34","4","0","471.91","7","1","7","4.19","124.82","106.97","0.70","19","47"
+"Raclopride","C15H20Cl2N2O3","347.24","346.0851","22","2","1","300.67","5","2","5","4.06","89.26","61.80","0.53","8","66"
+"Clotixamide","C24H28ClN3OS","442.02","441.1642","30","4","2","406.91","6","1","4","6.09","128.22","35.58","0.38","9","66"
+"Rapacuronium","C37H61N2O4+","597.89","597.4631","43","6","0","625.06","9","0","6","9.48","174.63","55.84","0.89","33","58"
+"Atropine n-oxide","C17H23NO4","305.37","305.1627","22","3","1","290.28","5","1","5","3.09","83.77","69.59","0.59","10","67"
+"Cefovecin","C17H19N5O6S2","453.49","453.0777","30","4","1","368.60","6","3","11","1.42","111.25","158.51","0.47","8","83"
+"Hetacillin","C19H23N3O4S","389.47","389.1409","27","4","1","347.75","3","2","7","2.84","103.32","89.95","0.53","10","63"
+"Reboxetine","C19H23NO3","313.39","313.1678","23","3","2","299.91","6","1","4","4.62","92.50","41.79","0.37","7","57"
+"Demeclocycline","C21H21ClN2O8","464.85","464.0986","32","4","1","397.93","2","6","10","0.84","110.96","181.62","0.38","8","64"
+"Oxysonium","C18H27O3S+","323.47","323.1681","22","2","1","319.98","7","1","3","3.45","92.93","46.53","0.61","11","48"
+"Beclometasone","C22H29ClO5","408.92","408.1704","28","4","0","388.32","2","3","5","3.31","106.72","94.83","0.73","16","52"
+"Terconazole","C26H31Cl2N5O3","532.46","531.1804","36","5","3","454.53","8","0","8","6.74","143.81","69.02","0.46","12","78"
+"Enviomycin","C25H43N13O10","685.69","685.3256","48","2","0","623.48","11","16","23","-5.59","169.42","390.36","0.60","15","68"
+"Levotofisopam","C22H26N2O4","382.45","382.1893","28","3","2","366.32","6","0","6","4.44","110.87","61.64","0.36","8","54"
+"Hydrocortisone phosphate","C21H31O8P","442.44","442.1757","30","4","0","404.65","4","4","8","3.10","107.29","141.36","0.81","17","55"
+"Betamicin","C19H38N4O10","482.53","482.2588","33","3","0","432.08","6","10","14","-1.42","119.42","252.53","1.00","19","56"
+"Ecomustine","C10H18ClN3O6","311.72","311.0884","20","1","0","264.87","8","3","9","1.40","72.44","122.76","0.90","9","75"
+"Promegestone","C22H30O2","326.47","326.2246","24","4","0","346.74","2","0","2","5.18","95.54","34.14","0.73","16","35"
+"Eplerenone","C24H30O6","414.49","414.2042","30","6","0","391.78","2","0","6","3.98","106.69","84.27","0.79","19","46"
+"Atizoram","C18H24N2O3","316.39","316.1787","23","4","1","297.43","4","2","5","3.51","88.49","59.59","0.61","11","62"
+"Meropenem","C17H25N3O5S","383.46","383.1515","26","3","0","350.48","5","3","8","1.12","98.65","110.18","0.71","12","68"
+"Pipecuronium","C35H62N4O4+2","602.89","602.4771","43","6","0","616.42","6","0","8","7.06","173.98","59.08","0.94","33","58"
+"Acarbose","C25H43NO18","645.60","645.2480","44","4","0","558.20","9","14","19","-2.27","148.93","327.38","0.92","23","51"
+"Filipin","C35H58O11","654.83","654.3979","46","1","0","682.55","5","9","11","4.75","180.39","210.44","0.69","24","44"
+"Dihydrocodeine","C18H23NO3","301.38","301.1678","22","5","1","276.71","1","1","4","2.87","84.58","44.00","0.67","12","62"
+"Fubrogonium","C14H23BrNO3+","333.24","332.0861","19","1","1","277.55","8","0","4","4.60","80.02","39.44","0.64","9","57"
+"Dimethisterone","C23H32O2","340.50","340.2402","25","4","0","364.04","0","1","2","4.81","100.17","37.30","0.78","18","42"
+"Gefarnate","C27H44O2","400.64","400.3341","29","0","0","477.40","15","0","2","8.71","128.52","26.30","0.59","16","29"
+"Bremazocine","C20H29NO2","315.45","315.2198","23","4","1","314.88","3","2","3","4.36","93.73","43.70","0.70","14","60"
+"Estrone sulfate","C18H22O5S","350.43","350.1188","24","4","1","311.52","2","1","5","4.54","88.15","80.67","0.61","11","56"
+"Ergocalciferol","C28H44O","396.65","396.3392","29","3","0","454.11","5","1","1","7.93","126.15","20.23","0.71","20","39"
+"Sitosterol alpha1","C30H50O","426.72","426.3862","31","4","0","481.63","5","1","1","8.48","133.25","20.23","0.87","26","40"
+"Glucametacin","C25H27ClN2O8","518.94","518.1456","36","3","3","452.41","10","5","10","2.03","133.75","158.32","0.32","8","73"
+"Gadoteric acid","C16H28N4O8","404.42","404.1907","28","1","0","376.76","8","4","12","0.96","102.18","162.16","0.75","12","41"
+"Triclobisonium","C36H74N2+2","534.99","534.5852","38","2","0","631.28","15","0","2","11.10","172.39","0.00","1.00","36","34"
+"Ximelagatran","C24H35N5O5","473.57","473.2638","34","3","1","456.25","11","4","10","2.70","128.27","146.35","0.58","14","71"
+"Loranil","C22H28N2O2S","384.53","384.1871","27","3","3","358.99","7","2","4","6.55","119.82","52.57","0.41","9","70"
+"Ponfibrate","C18H16Cl2O4","367.22","366.0426","24","3","2","308.18","3","0","4","5.38","93.10","48.90","0.28","5","45"
+"Ingliforib","C23H24ClN3O5","457.91","457.1404","32","4","3","392.72","6","5","8","2.65","122.27","125.89","0.30","7","65"
+"Amprenavir","C25H35N3O6S","505.63","505.2247","35","3","2","467.95","12","3","9","5.48","136.77","133.26","0.48","12","89"
+"Taltirelin","C17H23N7O5","405.41","405.1761","29","3","1","357.15","6","4","12","-1.16","99.82","170.59","0.53","9","67"
+"Clidinium","C22H26NO3+","352.45","352.1913","26","5","2","334.33","5","1","4","3.85","101.25","46.53","0.41","9","61"
+"Piroheptine","C22H25N","303.44","303.1987","23","4","2","310.44","1","0","1","5.56","99.13","3.24","0.36","8","44"
+"Carubicin","C26H27NO10","513.49","513.1635","37","5","2","449.90","3","6","11","2.16","128.02","198.91","0.42","11","60"
+"Norfloxacin","C16H18FN3O3","319.33","319.1332","23","3","2","276.08","3","2","6","3.31","87.95","74.57","0.38","6","72"
+"Tibolone","C21H28O2","312.45","312.2089","23","4","0","329.44","0","1","2","4.17","91.00","37.30","0.76","16","42"
+"Clometerone","C22H31ClO2","362.93","362.2013","25","4","0","364.59","1","0","2","5.47","100.96","34.14","0.82","18","38"