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MOPAC- RUN & LOOK: The inclusion of this module ...
https://www-jmg.ch.cam.ac.uk/cil/SGTL/xed/xbk6_mo.html8 Nov 2010: Orbitals are colour coded up to 24 colours before recycling. -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_chcl3_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_chcl3_mc.log26 Jul 2005: 39 CONF 1 E = 18.61 ( 4.281) replaces structure 24 Minimization converged; gradient = 0.446E-01. ... 24.67 ( 0.110) is unique and stored as structure 90 Minimization converged; gradient = 0.428E-01. -
Archive: Chemical Informatics Letters
https://www-jmg.ch.cam.ac.uk/CIL/archive/vol1_7.html27 Jul 2006: Chemical Informatics Letters. Editor:Volumes 1-7. Volume 7. (1). FDA: library of chemical information (July 2003). The US Food and Drug Administration now provides a library of chemical information. Isotope Effects Toolkit (July 2003). This web site -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexN.html24 Aug 2007: Drug names (Chem. Inf. Lett. 2005, 10, #2, 24). -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_chcl3_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_chcl3_mc.log26 Jul 2005: 3 CONF 1 E = -201.24 ( 0.607) is unique and stored as structure 4 Minimization converged; gradient = 0.398E-01. ... 0.161) replaces structure 24 CONF 1 E = -221.33 ( 0.425) rejected by starting geometry Minimization converged; gradient = 0.456E-01. -
JSCH2005
https://www-jmg.ch.cam.ac.uk/data/forcefield/summaryJSCH2005.pdf6 Dec 2008: 3.34 2.96 4.29 4.30 4.30 2.53 1.74 3.24 3.24Total:MUE 4.76 4.80 4.36 2.41 2.31 2.43 ... 66 6.42 3.78 3.62 3.81 3.34 2.82 3.03 3.24. -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexM.html24 Aug 2007: Masters course in Chemical Informatics (Chem. Inf. Lett. 2005, 11, #2, 24). ... Molecular Design Group at Trinity College Dublin (Chem. Inf. Lett. 2004, 8, #2, 24). -
Archive: Chemical Informatics Letters
https://www-jmg.ch.cam.ac.uk/CIL/archive/vol15.html24 Aug 2007: Chemical Informatics Letters. Editor:Volume 15. (1). Optical Structure Recognition Application (OSRA). OSRA is a free program which converts pictures of molecules (in most common formats, including PDF, GIF, JPEG, PNG, TIFF) into SMILES. It can be -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_vacuo_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_vacuo_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = 62.24 ( 0.044) replaces structure 31 Minimization converged; gradient = 0.360E-01. ... LT. 0.500E-01 CONF 1 E = 62.24 ( 0.032) replaces structure 31 Minimization converged; gradient = 0.439E-01. -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexP.html24 Aug 2007: PhysChem (Chem. Inf. Lett. 2007, 15, #2, 24). ... 2006, 12, #2, 24). Precedings. -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexI.html24 Aug 2007: Masters course in Chemical Informatics (Chem. Inf. Lett. 2005, 11, #2, 24). -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cisdimerbb_amber_chcl3_mc.lo…
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cisdimerbb_amber_chcl3_mc.log26 Jul 2005: 1.221) rejected by energy CONF 1 E = -458.36 ( 0.436) rejected by energy CONF 1 E = -425.24 ( 0.931) rejected by energy CONF 1 E = -394.07 ( ... 1 E = -538.24 ( 1.494) is unique and stored as structure 13 CONF 1 E = -484.74 ( 0.352) rejected by energy -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm3_vacuo_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm3_vacuo_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = 154.00 ( 0.049) rejected by structure 24 Minimization converged; gradient = 0.380E-01. ... LT. 0.500E-01 CONF 1 E = 154.00 ( 0.028) rejected by structure 24 Minimization converged; gradient = 0.469E-01. -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexS.html24 Aug 2007: JoeLib (Chem. Inf. Lett. 2003, 6, #2, 24). ... Xdrawchem (Chem. Inf. Lett. 2007, 14, #2, 24). Chem. Inf. Lett. -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_chcl3_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm2_chcl3_mc.log26 Jul 2005: 0.156) is unique and stored as structure 24 Minimization converged; gradient = 0.375E-01. ... LT. 0.500E-01 CONF 1 E = 6.97 ( 0.034) rejected by structure 24 Minimization converged; gradient = 0.316E-01. -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexC.html24 Aug 2007: Masters course in Chemical Informatics (Chem. Inf. Lett. 2005, 11, #2, 24). ... collections. Chem. Inf. Lett. 2004, 8, #2, 24). Colours. -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm3_vacuo_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm3_vacuo_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = 129.82 ( 0.048) rejected by structure 24 Minimization converged; gradient = 0.481E-01. ... LT. 0.500E-01 CONF 1 E = 129.82 ( 0.027) replaces structure 24 Minimization converged; gradient = 0.438E-01. -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_vacuo_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_amber_vacuo_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = 36.78 ( 0.041) rejected by energy CONF 1 E = 20.86 ( 0.059) rejected by energy CONF 1 E = 28.24 ( 0.537) ... 167) rejected by energy CONF 1 E = 10.20 ( 0.425) is unique and stored as structure 24 Minimization converged; gradient = -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm3_chcl3_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/cislactam_mm3_chcl3_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = 98.24 ( 0.049) rejected by structure 13 Minimization converged; gradient = 0.426E-01. ... LT. 0.500E-01 CONF 1 E = 95.28 ( 0.034) replaces structure 24 Minimization converged; gradient = 0.315E-01. -
CIL Index
https://www-jmg.ch.cam.ac.uk/CIL/autoindexall.html24 Aug 2007: Molecular Design Group at Trinity College Dublin (Chem. Inf. Lett. 2004, 8, #2, 24). ... Masters course in Chemical Informatics (Chem. Inf. Lett. 2005, 11, #2, 24).
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