Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Updated MSMetaEnhancer to 0.4.0 #512

Merged
merged 2 commits into from
Apr 16, 2024
Merged

Updated MSMetaEnhancer to 0.4.0 #512

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
40796d2
updated msmetaenhancer to 0.4.0
zargham-ahmad Mar 26, 2024
deaf577
Merge branch 'master' into issue501
hechth Apr 16, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
14 changes: 13 additions & 1 deletion tools/msmetaenhancer/macros.xml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
<macros>
<token name="@TOOL_VERSION@">0.3.0</token>
<token name="@TOOL_VERSION@">0.4.0</token>

<xml name="creator">
<creator>
Expand Down Expand Up @@ -40,6 +40,7 @@

<xml name="job_options">
<option value="canonical_smiles mw RDKit">RDKit: canonical_smiles -> mw</option>
<option value="formula mw RDKit">RDKit: formula -> mw</option>
<option value="inchi canonical_smiles RDKit">RDKit: inchi -> canonical_smiles</option>
<option value="inchi isomeric_smiles RDKit">RDKit: inchi -> isomeric_smiles</option>
<option value="isomeric_smiles mw RDKit">RDKit: isomeric_smiles -> mw</option>
Expand Down Expand Up @@ -82,8 +83,19 @@
<option value="inchi isomeric_smiles PubChem">PubChem: inchi -> isomeric_smiles</option>
<option value="inchi iupac_name PubChem">PubChem: inchi -> iupac_name</option>
<option value="inchi pubchemid PubChem">PubChem: inchi -> pubchemid</option>
<option value="inchikey canonical_smiles PubChem">PubChem: inchikey -> canonical_smiles</option>
<option value="inchikey formula PubChem">PubChem: inchikey -> formula</option>
<option value="inchikey inchi PubChem">PubChem: inchikey -> inchi</option>
<option value="inchikey isomeric_smiles PubChem">PubChem: inchikey -> isomeric_smiles</option>
<option value="inchikey iupac_name PubChem">PubChem: inchikey -> iupac_name</option>
<option value="inchikey pubchemid PubChem">PubChem: inchikey -> pubchemid</option>
<option value="pubchemid canonical_smiles PubChem">PubChem: pubchemid -> canonical_smiles</option>
<option value="pubchemid formula PubChem">PubChem: pubchemid -> formula</option>
<option value="pubchemid hmdbid PubChem">PubChem: pubchemid -> hmdbid</option>
<option value="pubchemid inchi PubChem">PubChem: pubchemid -> inchi</option>
<option value="pubchemid inchikey PubChem">PubChem: pubchemid -> inchikey</option>
<option value="pubchemid isomeric_smiles PubChem">PubChem: pubchemid -> isomeric_smiles</option>
<option value="pubchemid iupac_name PubChem">PubChem: pubchemid -> iupac_name</option>
<option value="chebiid chemspiderid BridgeDb">BridgeDb: chebiid -> chemspiderid</option>
<option value="chebiid hmdbid BridgeDb">BridgeDb: chebiid -> hmdbid</option>
<option value="chebiid keggid BridgeDb">BridgeDb: chebiid -> keggid</option>
Expand Down
2 changes: 1 addition & 1 deletion tools/msmetaenhancer/msmetaenhancer.xml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
<tool id="msmetaenhancer" name="MSMetaEnhancer" version="@TOOL_VERSION@+galaxy4" profile="21.09">
<tool id="msmetaenhancer" name="MSMetaEnhancer" version="@TOOL_VERSION@+galaxy0" profile="21.09">
<description>annotate MS data</description>

<macros>
Expand Down
12 changes: 6 additions & 6 deletions tools/msmetaenhancer/test-data/sample_out.msp
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,33 +1,33 @@
FORMULA: H2
MW: 2
CASNO: 1333-74-0
ID: 1
COMMENT: NIST MS# 245692, Seq# M1
COMPOUND_NAME: Hydrogen
NOMINAL_MASS: 2
INCHI: InChI=1S/H2/h1H
CANONICAL_SMILES: [HH]
NUM PEAKS: 2
1.0 20.98
2.0 999.0

FORMULA: D2
MW: 4
CASNO: 7782-39-0
ID: 2
COMMENT: NIST MS# 61316, Seq# M2
COMPOUND_NAME: Deuterium
NOMINAL_MASS: 4
INCHI: InChI=1S/H2/h1H/i1+1D
CANONICAL_SMILES: [HH]
NUM PEAKS: 2
2.0 14.99
4.0 999.0

FORMULA: CH4
MW: 16
CASNO: 74-82-8
ID: 3
COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
COMPOUND_NAME: Methane
NOMINAL_MASS: 16
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
Expand All @@ -39,11 +39,11 @@ NUM PEAKS: 6
17.0 15.99

FORMULA: CH4
MW: 16
CASNO: 74-82-8
ID: 4
COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
COMPOUND_NAME: Methane
NOMINAL_MASS: 16
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
Expand All @@ -55,11 +55,11 @@ NUM PEAKS: 6
17.0 10.99

FORMULA: CH4
MW: 16
CASNO: 74-82-8
ID: 5
COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
COMPOUND_NAME: Methane
NOMINAL_MASS: 16
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
Expand All @@ -71,11 +71,11 @@ NUM PEAKS: 6
17.0 11.99

FORMULA: CH4
MW: 16
CASNO: 74-82-8
ID: 6
COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
COMPOUND_NAME: Methane
NOMINAL_MASS: 16
INCHI: InChI=1S/CH4/h1H4
CANONICAL_SMILES: C
NUM PEAKS: 6
Expand Down