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diff --git a/java/docs/feature/SSKey3DS.html b/java/docs/feature/SSKey3DS.html deleted file mode 100644 index fad741d..0000000 --- a/java/docs/feature/SSKey3DS.html +++ /dev/null @@ -1,779 +0,0 @@ -<HTML -><HEAD -><TITLE -></TITLE -><META -NAME="GENERATOR" -CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK -REL="NEXT" -TITLE="Bibliography" -HREF="bibliography.html"></HEAD -><BODY -CLASS="ARTICLE" -BGCOLOR="#FFFFFF" -TEXT="#000000" -LINK="#0000FF" -VLINK="#840084" -ALINK="#0000FF" -><DIV -CLASS="ARTICLE" -><DIV -CLASS="SECT1" -><H1 -CLASS="SECT1" -><A -NAME="JOELIB.DESCRIPTOR" -></A ->Descriptor</H1 -><DIV -CLASS="SECT2" -><H2 -CLASS="SECT2" -><A -NAME="JOELIB.DESCRIPTORS.SSKEY3DS" -></A ->Pharmacophore fingerprint</H2 -><P ->Pharmacophore fingerprint [<A -HREF="bibliography.html#GXSB00" ->gxsb00</A ->]. -<DIV -CLASS="TABLE" -><A -NAME="AEN8" -></A -><P -><B ->Table 1. Pharmacophore fingerprint definition</B -></P -><TABLE -BORDER="1" -CLASS="CALSTABLE" -><THEAD -><TR -><TH -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Bit position</TH -><TH -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Set when</TH -></TR -></THEAD -><TBODY -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->1</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Fraction of rotatable bonds > 0.0</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->2</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Fraction of rotatable bonds > 0.1</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->3</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Fraction of rotatable bonds > 0.2</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->4</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Fraction of rotatable bonds > 0.3</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->5</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Fraction of rotatable bonds > 0.4</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->6</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Aromatic bonds in molecule > 2</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->7</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Aromatic bonds in molecule > 8</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->8</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Aromatic bonds in molecule > 16</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->9</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Aromatic bonds in molecule > 20</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->10</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Aromatic bonds in molecule > 26</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->11</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Aromatic bonds in molecule > 32</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->12</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Aromatic bonds in molecule > 38</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->13</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a heterocycle</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->14</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains an aromatic hydroxy group</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->15</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains an aliphatic hydroxy group</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->16</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains an aliphatic secondary amine</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->17</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains an aliphatic tertiary amine</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->18</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a phenyl ring</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->19</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a ring containing nitrogen</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->20</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a -SO<SUB ->2</SUB -> group</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->21</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a -SO</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->22</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains an ester </TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->23</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains an amide </TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->24</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a 5-membered non-aromatic ring</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->25</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a 5-membered aromatic ring</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->26</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a 9-membered or larger (fused) ring</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->27</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a fused ring system</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->28</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a fused aromatic ring system</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->29</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a -OSO group</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->30</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a halogen atom</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->31</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a nitrogen atom attached to alpha-carbon of aromatic system</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->32</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a -NO<SUB ->2</SUB -> group</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->33</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains rings separated by 2-3 non-ring atoms</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->34</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains rings separated by 4-5 non-ring atoms</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->35</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a NN group</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->36</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a carbon atom attached to 3 carbons and a hetero atom</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->37</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains an oxygen atom separated by 2 atoms</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->38</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a methyl group attached to hetero atom</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->39</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a double bond</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->40</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a non-H atom linked to 3 heteroatoms</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->41</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a quaternary atom</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->42</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains 2 methylenes separated by 2 atoms</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->43</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains a non-ring oxygen atom attached to aromatic system</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->44</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Molecule contains 2 non-C,H atoms separated by 2 atoms</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->45</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 1</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->46</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 2</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->47</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 3</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->48</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 4</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->49</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 5</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->50</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 6</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->51</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 7</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->52</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 8</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->53</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 9</TD -></TR -><TR -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->54</TD -><TD -WIDTH="50%" -ALIGN="LEFT" -VALIGN="TOP" ->Number of hydrogen bond acceptors >= 10</TD -></TR -></TBODY -></TABLE -></DIV -></P -></DIV -></DIV -></DIV -><DIV -CLASS="NAVFOOTER" -><HR -ALIGN="LEFT" -WIDTH="100%"><TABLE -SUMMARY="Footer navigation table" -WIDTH="100%" -BORDER="0" -CELLPADDING="0" -CELLSPACING="0" -><TR -><TD -WIDTH="33%" -ALIGN="left" -VALIGN="top" -> </TD -><TD -WIDTH="34%" -ALIGN="center" -VALIGN="top" -> </TD -><TD -WIDTH="33%" -ALIGN="right" -VALIGN="top" -><A -HREF="bibliography.html" -ACCESSKEY="N" ->Next</A -></TD -></TR -><TR -><TD -WIDTH="33%" -ALIGN="left" -VALIGN="top" -> </TD -><TD -WIDTH="34%" -ALIGN="center" -VALIGN="top" -> </TD -><TD -WIDTH="33%" -ALIGN="right" -VALIGN="top" ->Bibliography</TD -></TR -></TABLE -></DIV -></BODY -></HTML ->
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