From: <eg...@us...> - 2006-07-07 15:39:42
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Revision: 6628 Author: egonw Date: 2006-07-07 08:39:32 -0700 (Fri, 07 Jul 2006) ViewCVS: http://svn.sourceforge.net/cdk/?rev=6628&view=rev Log Message: ----------- Added Todd's config data Added Paths: ----------- trunk/cdk/src/org/openscience/cdk/config/data/whim_weights.txt trunk/cdk/src/org/openscience/cdk/smiles/data/ trunk/cdk/src/org/openscience/cdk/smiles/data/fixsmiles.xml Added: trunk/cdk/src/org/openscience/cdk/config/data/whim_weights.txt =================================================================== --- trunk/cdk/src/org/openscience/cdk/config/data/whim_weights.txt (rev 0) +++ trunk/cdk/src/org/openscience/cdk/config/data/whim_weights.txt 2006-07-07 15:39:32 UTC (rev 6628) @@ -0,0 +1,39 @@ +Symbol Mass VdWVolume Electronegativity Polarizability +H 1.01 6.71 2.59 0.67 +B 10.81 17.88 2.28 3.03 +C 12.01 22.45 2.75 1.76 +N 14.01 15.6 3.19 1.1 +O 16 11.49 3.65 0.8 +F 19 9.2 4 0.56 +Al 26.98 36.51 1.71 6.8 +Si 28.09 31.98 2.14 5.38 +P 30.97 26.52 2.52 3.63 +S 32.07 24.43 2.96 2.9 +Cl 35.45 22.45 3.48 2.18 +Cr 52 44.6 1.66 11.6 +Mn 54.94 43.4 2.2 9.4 +Fe 55.85 41.05 2.2 8.4 +Co 58.93 35.04 2.56 7.5 +Ni 58.69 17.16 1.94 6.8 +Cu 63.55 11.49 1.98 6.1 +Zn 65.39 11.25 2.23 7.1 +Ga 69.72 27.39 2.42 8.12 +Ge 72.61 28.73 2.62 6.07 +As 74.92 26.52 2.82 4.31 +Se 78.96 28.73 3.01 3.77 +Br 79.9 31.06 3.22 3.05 +Mo 95.94 33.51 1.15 12.8 +Ag 107.87 21.31 1.83 7.2 +Cd 112.41 16.52 1.98 7.2 +In 114.82 30.11 2.14 10.2 +Sn 118.71 45.83 2.3 7.7 +Sb 121.76 38.79 2.46 6.6 +Te 127.6 36.62 2.62 5.5 +I 126.9 38.79 2.78 5.35 +Gd 157.25 72.78 2 23.5 +Pt 195.08 22.45 2.28 6.5 +Au 196.97 19.16 2.54 5.8 +Hg 200.59 15.6 2.2 5.7 +Tl 204.38 31.54 2.25 7.6 +Pb 207.2 34.53 2.29 6.8 +Bi 208.98 38.79 2.34 7.4 Added: trunk/cdk/src/org/openscience/cdk/smiles/data/fixsmiles.xml =================================================================== --- trunk/cdk/src/org/openscience/cdk/smiles/data/fixsmiles.xml (rev 0) +++ trunk/cdk/src/org/openscience/cdk/smiles/data/fixsmiles.xml 2006-07-07 15:39:32 UTC (rev 6628) @@ -0,0 +1,34 @@ +<root> + <replace-set> + <replace>O=N=O</replace> + <replacement>[O-][N+]=O</replacement> + </replace-set> + + <replace-set> + <replace>N=N#N</replace> + <replacement>N=[N+]=[N-]</replacement> + </replace-set> + + <replace-set> + <replace>N#N=C</replace> + <replacement>[N-]=[N+]=C</replacement> + </replace-set> + + <replace-set> + <replace>C#N=O</replace> + <replacement>C#[N+][O-]</replacement> + </replace-set> + + <replace-set> + <replace>C=N=O</replace> + <replacement>C=[N+][O-]</replacement> + </replace-set> + + <replace-set> + <replace>N=N=O</replace> + <replacement>N=[N+][O-]</replacement> + </replace-set> + + +</root> + This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |