glycobook 0.1.0.alpha.24-java → 0.1.0.alpha.25-java
Sign up to get free protection for your applications and to get access to all the features.
- checksums.yaml +4 -4
- data/jar.yml +2 -2
- data/lib/glycobook/mol_wurcs.rb +7 -4
- metadata +4 -4
checksums.yaml
CHANGED
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
---
|
|
2
2
|
SHA256:
|
|
3
|
-
metadata.gz:
|
|
4
|
-
data.tar.gz:
|
|
3
|
+
metadata.gz: b1246f7e09e56a614d5bfc9b3b33001aeb9a95110b53f4a9d9ec980f3e535c6a
|
|
4
|
+
data.tar.gz: 564b31e1e4fa5691208b5dcf29b608860e21863e93b4bb9dea75ca78ecabb29a
|
|
5
5
|
SHA512:
|
|
6
|
-
metadata.gz:
|
|
7
|
-
data.tar.gz:
|
|
6
|
+
metadata.gz: 20cd26f759a22e602794cfadd066f4a894fbe76c25dd46dafa5f73c52f093d61fb60b8abd4cec514dc6ec037ad363306fcdd8990d6ce654237534aa2b6935938
|
|
7
|
+
data.tar.gz: 52dc401adc568e347de39478f6d09207ca3ce68703781cfcc316af9ab28ac6bd35a3715d395b06d91e9eceaafe76fbe7a1a519de0fc8a4c2a2e696849edea9e2
|
data/jar.yml
CHANGED
|
@@ -44,8 +44,8 @@ libraries:
|
|
|
44
44
|
|
|
45
45
|
- name: subsumption
|
|
46
46
|
info: "https://gitlab.glyco.info/glycosmos/subsumption/subsumption"
|
|
47
|
-
version: 0.
|
|
48
|
-
url: "https://gitlab.glyco.info/glycosmos/subsumption/subsumption/-/package_files/
|
|
47
|
+
version: 0.10.0
|
|
48
|
+
url: "https://gitlab.glyco.info/glycosmos/subsumption/subsumption/-/package_files/729/download"
|
|
49
49
|
file: "jar/subsumption.jar"
|
|
50
50
|
|
|
51
51
|
- name: archetype
|
data/lib/glycobook/mol_wurcs.rb
CHANGED
|
@@ -14,17 +14,20 @@ java_import 'org.openscience.cdk.io.SDFWriter'
|
|
|
14
14
|
java_import 'org.openscience.cdk.smiles.SmiFlavor'
|
|
15
15
|
java_import 'org.openscience.cdk.smiles.SmilesGenerator'
|
|
16
16
|
java_import 'org.openscience.cdk.silent.SilentChemObjectBuilder'
|
|
17
|
-
java_import 'java.io.StringReader'
|
|
18
17
|
java_import 'java.nio.file.Files'
|
|
19
18
|
java_import 'java.nio.file.Paths'
|
|
20
|
-
java_import 'java.io.IOException'
|
|
21
19
|
java_import 'java.lang.System'
|
|
22
20
|
java_import 'java.util.ArrayList'
|
|
23
21
|
java_import 'java.io.StringWriter'
|
|
22
|
+
java_import 'java.io.IOException'
|
|
23
|
+
java_import 'java.io.StringReader'
|
|
24
24
|
|
|
25
25
|
module GlycoBook
|
|
26
|
-
|
|
27
|
-
|
|
26
|
+
class MolWURCS
|
|
27
|
+
# @param [String] w String of WURCS
|
|
28
|
+
# @param [String] format: smiles or sdf
|
|
29
|
+
# @return [String] string with specified molecular descriptor
|
|
30
|
+
def wurcs2mol(w,format)
|
|
28
31
|
mols = read_wurcs(w)
|
|
29
32
|
return {"flag": false,"wurcs": w, "message": "WURCS strings that could not be parsed to the atomic level"} if mols.nil?
|
|
30
33
|
|
metadata
CHANGED
|
@@ -1,14 +1,14 @@
|
|
|
1
1
|
--- !ruby/object:Gem::Specification
|
|
2
2
|
name: glycobook
|
|
3
3
|
version: !ruby/object:Gem::Version
|
|
4
|
-
version: 0.1.0.alpha.
|
|
4
|
+
version: 0.1.0.alpha.25
|
|
5
5
|
platform: java
|
|
6
6
|
authors:
|
|
7
7
|
- Akihiro Fujita
|
|
8
8
|
autorequire:
|
|
9
9
|
bindir: bin
|
|
10
10
|
cert_chain: []
|
|
11
|
-
date:
|
|
11
|
+
date: 2024-04-30 00:00:00.000000000 Z
|
|
12
12
|
dependencies:
|
|
13
13
|
- !ruby/object:Gem::Dependency
|
|
14
14
|
requirement: !ruby/object:Gem::Requirement
|
|
@@ -17,8 +17,8 @@ dependencies:
|
|
|
17
17
|
- !ruby/object:Gem::Version
|
|
18
18
|
version: 0.0.2
|
|
19
19
|
name: java
|
|
20
|
-
type: :runtime
|
|
21
20
|
prerelease: false
|
|
21
|
+
type: :runtime
|
|
22
22
|
version_requirements: !ruby/object:Gem::Requirement
|
|
23
23
|
requirements:
|
|
24
24
|
- - "~>"
|
|
@@ -64,7 +64,7 @@ required_rubygems_version: !ruby/object:Gem::Requirement
|
|
|
64
64
|
- !ruby/object:Gem::Version
|
|
65
65
|
version: 1.3.1
|
|
66
66
|
requirements: []
|
|
67
|
-
rubygems_version: 3.
|
|
67
|
+
rubygems_version: 3.3.26
|
|
68
68
|
signing_key:
|
|
69
69
|
specification_version: 4
|
|
70
70
|
summary: Glycobook is a JRuby library for glycaninformatics
|