chemcalc - npm Package Compare versions

Comparing version 3.0.6 to 3.1.0

package.json

 {
   "name": "chemcalc",
-  "version": "3.0.6",
+  "version": "3.1.0",
   "description": "Analyse molecular formula",
@@ -14,2 +14,5 @@ "main": "dist/chemcalc.js",
   },
+  "files": [
+    "dist"
+  ],
   "keywords": [
@@ -52,2 +55,2 @@ "cheminfo",
   }
-}
+}

README.md

@@ -8,3 +8,3 @@ # chemcalc-js
 Library allowing to manipulate and find molecular formula.  
-This library contains 2 main functions: <b>analyzeMF</b> and <b>mfFromMonoisotopicMass</b>.  
+This library contains 2 main functions: <b>analyseMF</b> and <b>mfFromMonoisotopicMass</b>.  
 In all the molecular formula you are allowed to use groups like Phe, Ala, Gly, Ph, ...
@@ -14,3 +14,3 @@
 
-`npm install chemcalc`  
+`npm install chemcalc --save`  
 OR  
@@ -70,13 +70,15 @@ `bower install chemcalc`
 * `defaultUnsaturationContribution` - Allow to have a default value for the isotope with undefined unsaturation contribution. By default it is null and therefore if you use element like Ru, V, ... the unsaturation will not be calculated.
+* `groups` - a comma separated string containing abbreviation : molecular formula that can be used further in the definiation of molecular formula. It should always ba an uppercase followed by 2 to 5 lowercase. Example: Ala:C3H5NO,Gly:C2H3NO
 
+
 __Examples__
 
-`Chemcalc.analyzeMF("CH3CH2Cl")` Retrieve a JSON containing the information about all the parts of this molecular formula. In this case there is only one part.  
-`Chemcalc.analyzeMF("CH3CH2Cl",{isotopomers:"xy,jcamp",fwhm:0.0001})` Retrieve a JSON containing the information for a molecular formula with a FWHM of 0.0001 and calculate also the isotopomers as a jcamp and xy.  
-`Chemcalc.analyzeMF("RuClH(CO)(PPh3)3")` MF containing groups (like "Ph") and parenthesis.  
-`Chemcalc.analyzeMF("CuSO4.5H2O")` MF containing many parts.  
-`Chemcalc.analyzeMF("{Ph,Me}Me")` MF containing a mixture of groups (like in combinatorial chemistry), ie 0.5PhMe+0.5MeMe.  
-`Chemcalc.analyzeMF("HAla(H-1Ph)OH")` MF containing a negative atom count. Funny way to represent the phenyl alanine but very practical to describe peptide side-chain modification.  
-`Chemcalc.analyzeMF("C{50,50}10C10")` MF containing atoms with non natural isotopic ratio. ie 10 atoms of enriched C (50% 12C and 50% 13C) and 10 natural abundance carbons.  
-`Chemcalc.analyzeMF("HAla10OH+.HAla10OH++.HAla10OH+++")` MF containing many parts and charges. ie a mixure of mono, di and tri- charged decapeptide, perfect for mass spectra simulation.  
+`Chemcalc.analyseMF("CH3CH2Cl")` Retrieve a JSON containing the information about all the parts of this molecular formula. In this case there is only one part.  
+`Chemcalc.analyseMF("CH3CH2Cl",{isotopomers:"xy,jcamp",fwhm:0.0001})` Retrieve a JSON containing the information for a molecular formula with a FWHM of 0.0001 and calculate also the isotopomers as a jcamp and xy.  
+`Chemcalc.analyseMF("RuClH(CO)(PPh3)3")` MF containing groups (like "Ph") and parenthesis.  
+`Chemcalc.analyseMF("CuSO4.5H2O")` MF containing many parts.  
+`Chemcalc.analyseMF("{Ph,Me}Me")` MF containing a mixture of groups (like in combinatorial chemistry), ie 0.5PhMe+0.5MeMe.  
+`Chemcalc.analyseMF("HAla(H-1Ph)OH")` MF containing a negative atom count. Funny way to represent the phenyl alanine but very practical to describe peptide side-chain modification.  
+`Chemcalc.analyseMF("C{50,50}10C10")` MF containing atoms with non natural isotopic ratio. ie 10 atoms of enriched C (50% 12C and 50% 13C) and 10 natural abundance carbons.  
+`Chemcalc.analyseMF("HAla10OH+.HAla10OH++.HAla10OH+++")` MF containing many parts and charges. ie a mixure of mono, di and tri- charged decapeptide, perfect for mass spectra simulation.  
 
@@ -102,6 +104,7 @@ #### mfFromMonoisotopicMass(mass, [options])
 * `numberOfResultsOnly` - Returns only the number of results found (default: false)
-* `massRange` - Range of mass to analyze (default: 0.5)
+* `massRange` - Range of mass to analyse (default: 0.5)
 * `maxNumberRows` - Maximum number of results (rows) to retrieve (default: 1000)
 * `typedResult` - The result field will be typed like "mf" "jcamp" ... so instead of having "mf":"C10H12" the json will contain "mf":{type:"mf",value:"C10H12"}
 * `defaultUnsaturationContribution` - Allow to have a default value for the isotope with undefined unsaturation contribution. By default it is null and therefore if you use element like Ru, V, ... the unsaturation will not be calculated and therefore filtering is not possible.
+* `groups` - a comma separated string containing abbreviation : molecular formula that can be used further in the definiation of molecular formula. It should always ba an uppercase followed by 2 to 5 lowercase. Example: Ala:C3H5NO,Gly:C2H3NO
 
@@ -108,0 +111,0 @@ __Examples__

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Total package byte prevSize

152254

increased by6.86%

Lines of code

1061

increased by6.42%

Number of lines in readme file

131

increased by2.34%

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