Revision: 21500
http://sourceforge.net/p/jmol/code/21500
Author: hansonr
Date: 2017-04-08 20:22:30 +0000 (Sat, 08 Apr 2017)
Log Message:
-----------
Chirality validation:
// Validation:
// function checkRS(m, key) {
// if (m) load @m
// background label yellow
// color labels black
//// label %[atomname]
// set labelfor {_C && chirality != ""} "%[atomname] %[chirality]"
// var rs = {*}.chirality.join("")
// if (_argCount == 2) {
// if (key == rs) {
// print m + "\t" + rs + "\tOK"
// } else {
// var s = m + "\t" + rs + "\t" + key + "?????"
// prompt s.replace("\t"," ")
// print s
// }
// } else {
// print m + "\t" + rs
// }
// refresh
// }
//
// /**
//
// checkrs("$(R)-3-hydroxy-1,4-heptadiyne", "R")
// checkRS("$(R)-glycidol", "R")
// checkRS("$glucose", "RSRR")
// checkRS("$(2S,3R)-2,3-oxiranediol", "SR")
// checkRS("$(S)-2-butanol", "S")
// checkRS("$(R)-2-butanol", "R")
// checkRS("$(2S,3R)-2,3-butanediol", "SR")
// checkRS("$(2S,3S)-2,3-butanediol", "SS")
// checkRS("$(2R,3R)-2,3-butanediol", "RR")
// checkRS("$(2R,3S)-2,3-butanediol", "RS")
// checkRS("$1,4-dimethylcyclohexane", "")
// checkRS("$cholesterol", "RRSSSRSR") // (3S,8S,9S,10R,13R,14S,17R) and
sidechain (R)
// checkRS("==ta1", "SSRSRSSRSRS") // taxol (1S,2S,3R,4S,7R,9S,10S,12R,15S)
and sidechain (2R,3S)
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
===================================================================
--- trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java 2017-04-08 20:20:20 UTC
(rev 21499)
+++ trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java 2017-04-08 20:22:30 UTC
(rev 21500)
@@ -50,6 +50,47 @@
// [5] return checkWinding()
// return
+
+ // Validation:
+
+ // function checkRS(m, key) {
+ // if (m) load @m
+ // background label yellow
+ // color labels black
+ //// label %[atomname]
+ // set labelfor {_C && chirality != ""} "%[atomname] %[chirality]"
+ // var rs = {*}.chirality.join("")
+ // if (_argCount == 2) {
+ // if (key == rs) {
+ // print m + "\t" + rs + "\tOK"
+ // } else {
+ // var s = m + "\t" + rs + "\t" + key + "?????"
+ // prompt s.replace("\t"," ")
+ // print s
+ // }
+ // } else {
+ // print m + "\t" + rs
+ // }
+ // refresh
+ // }
+ //
+ // /**
+ //
+ // checkrs("$(R)-3-hydroxy-1,4-heptadiyne", "R")
+ // checkRS("$(R)-glycidol", "R")
+ // checkRS("$glucose", "RSRR")
+ // checkRS("$(2S,3R)-2,3-oxiranediol", "SR")
+ // checkRS("$(S)-2-butanol", "S")
+ // checkRS("$(R)-2-butanol", "R")
+ // checkRS("$(2S,3R)-2,3-butanediol", "SR")
+ // checkRS("$(2S,3S)-2,3-butanediol", "SS")
+ // checkRS("$(2R,3R)-2,3-butanediol", "RR")
+ // checkRS("$(2R,3S)-2,3-butanediol", "RS")
+ // checkRS("$1,4-dimethylcyclohexane", "")
+ // checkRS("$cholesterol", "RRSSSRSR") // (3S,8S,9S,10R,13R,14S,17R) and
sidechain (R)
+ // checkRS("==ta1", "SSRSRSSRSRS") // taxol (1S,2S,3R,4S,7R,9S,10S,12R,15S)
and sidechain (2R,3S)
+
+
static final int NO_CHIRALITY = 0;
static final int TIED = NO_CHIRALITY;
static final int A_WINS = 1;
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