diff --git a/base/core/src/main/java/org/openscience/cdk/graph/AllCycles.java b/base/core/src/main/java/org/openscience/cdk/graph/AllCycles.java index ff27a8265f..2d5fe6646d 100644 --- a/base/core/src/main/java/org/openscience/cdk/graph/AllCycles.java +++ b/base/core/src/main/java/org/openscience/cdk/graph/AllCycles.java @@ -93,7 +93,8 @@ public final class AllCycles { * (Dec '12) which would successfully complete for a given degree are listed * below. * - * + *
PercentMax Degree
* * * diff --git a/base/standard/src/main/java/org/openscience/cdk/ringsearch/AllRingsFinder.java b/base/standard/src/main/java/org/openscience/cdk/ringsearch/AllRingsFinder.java index 4d500c5c4a..7c0b90f0a8 100644 --- a/base/standard/src/main/java/org/openscience/cdk/ringsearch/AllRingsFinder.java +++ b/base/standard/src/main/java/org/openscience/cdk/ringsearch/AllRingsFinder.java @@ -308,7 +308,8 @@ private IRing toRing(IAtomContainer container, EdgeToBondMap edges, int[] cycle, * The latest results were calculated on PubChem Compound (Dec' 12) and * summarised below. * - *
Table 1. Num of structures processable in PubChem Compound (Dec 2012) as a result of + * setting the max degree
PercentMax Degree
99%9
99.95%72
99.96%84
99.97%126
99.98%216
99.99%684
Maximum DegreePercent + * * diff --git a/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/SubstructureFingerprinter.java b/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/SubstructureFingerprinter.java index 36bbb83b57..258be3f42d 100644 --- a/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/SubstructureFingerprinter.java +++ b/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/SubstructureFingerprinter.java @@ -38,6 +38,7 @@ * *
Table 1. Num of structures processable in PubChem Compound (Dec 2012) as a result of + * setting the max degree
Maximum DegreePercent * (%)Completed
(ring systems)
Uncompleted
* (ring systems)
 
7299.95178340138835
+ * * * * diff --git a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ChargeRule.java b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ChargeRule.java index 0173e449d7..2e1362d4b2 100644 --- a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ChargeRule.java +++ b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ChargeRule.java @@ -30,8 +30,8 @@ * a specific value. As default it is defined as neutral == 0.0. * * - *

This rule uses these parameters: *

Table: 1: Default substructure patterns (SMARTS) for each bit position
Bit positionDescriptionPattern
+ * * * * diff --git a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ElementRule.java b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ElementRule.java index 3eedd1d49f..aad57a49e9 100644 --- a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ElementRule.java +++ b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ElementRule.java @@ -37,8 +37,8 @@ * a occurrence of zero to 100. * * - *

This rule uses these parameters: *

Table 1: Parameters set by this rule.
NameDefault
+ * * * * diff --git a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/IsotopePatternRule.java b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/IsotopePatternRule.java index f532e7d910..9d59a580a7 100644 --- a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/IsotopePatternRule.java +++ b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/IsotopePatternRule.java @@ -36,8 +36,8 @@ * correspond with other to compare. * * - *

This rule uses these parameters: *

Table 1: Parameters set by this rule.
NameDefault
+ * * * * diff --git a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/MMElementRule.java b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/MMElementRule.java index 519caba649..4ef415fea6 100644 --- a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/MMElementRule.java +++ b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/MMElementRule.java @@ -37,8 +37,8 @@ * The rules is based from Tobias Kind paper with the title "Seven Golden Rules for heuristic * filtering of molecular formula" {@cdk.cite kind2007}. * - *

This rule uses these parameters: *

Table 1: Parameters set by this rule.
NameDefault
+ * * * * diff --git a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/NitrogenRule.java b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/NitrogenRule.java index 96a5fda729..88927dd10b 100644 --- a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/NitrogenRule.java +++ b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/NitrogenRule.java @@ -32,8 +32,8 @@ *

If a compound has no nitrogen atom or an even number of nitrogen atoms, then the m/e value of [M]+ will be even.

* * - *

This rule uses these parameters: *

Table 1: Parameters set by this rule.
NameDefault
+ * * * * diff --git a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/RDBERule.java b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/RDBERule.java index 30a001e1f8..7af823b175 100644 --- a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/RDBERule.java +++ b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/RDBERule.java @@ -43,8 +43,9 @@ *

The equation used is: D = 1 + [0.5 SUM_i(N_i(V_I-2))]

*

where D is the unsaturation, i is the total number of different elements in the composition, N_i the number * of atoms of element i, and Vi is the common valence of the atom i.

- *

This rule uses these parameters: + * *

Table 1: Parameters set by this rule.
NameDefault
+ * * * * diff --git a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ToleranceRangeRule.java b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ToleranceRangeRule.java index e23e33a059..66b58a0ebb 100644 --- a/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ToleranceRangeRule.java +++ b/tool/formula/src/main/java/org/openscience/cdk/formula/rules/ToleranceRangeRule.java @@ -31,9 +31,8 @@ * between the tolerance range give a experimental mass. As default * the mass to range is 0.0. * - * - *

This rule uses these parameters: *

Table 1: Parameters set by this rule.
NameDefault
+ * * * *
Table 1: Parameters set by this rule.
NameDefault