v0.22.0

Author: mojaie

.gitignore

@@ -1,4 +1,4 @@
 .DS_Store
 Manifest.toml
 
-compiled
+_temp

Makefile

@@ -17,3 +17,10 @@ build: clean
 # Does not work for now
 build-trim: clean
 	$(JULIA) --project=. $(JULIAC) --experimental --output-lib $(OUTPUT) --trim=safe --compile-ccallable ./build/src/LibMolGraphJL.jl
+
+# Add Cairo and RDKitMinimalLib to the default env in advance
+dtest:
+	julia --project=. ext/tests_draw.jl
+
+xtest:
+	julia --project=. ext/tests_ext.jl

NEWS.md

@@ -1,5 +1,21 @@
 # NEWS
 
+## v0.22.0
+
+- Breaking changes
+  - Moved to JSON.jl v1.
+    - `StructUtils` has been added as a direct dependency.
+    - Introduced new internal data types for graph-level properties (e.g. `StereocenterMap`, `Coords2d`, etc.).
+    - Removed `to_dict` and `to_json`. Use `JSON.json` and `JSON.parse` instead. `mol_from_json(json::AbstractString)` is a convenient interface to auto-detect JSON format.
+    - Slightly improved (de)serialization performance.
+- Implement generic inchitomol() with stereo support (#138) (by @hhaensel).
+- MolGraph default initializers records unusual valence warning to gprops.log.
+- Improved error handling in compiled package to prevent segfault.
+- Properly scaled coordinates in SDFile output (adapted conventional bond length, 0.825).
+- Added tests
+- Fixed some descriptor functions and improved SDFile reader performance.
+- Fixed some wrong stereochemistry.
+
 ## v0.21.1
 
 - Implement `Base.setindex!` molecule property accessor which was actually not implemented in v0.21.0.

Project.toml

@@ -1,7 +1,7 @@
 name = "MolecularGraph"
 uuid = "6c89ec66-9cd8-5372-9f91-fabc50dd27fd"
 authors = ["Seiji Matsuoka <[email protected]"]
-version = "0.21.1"
+version = "0.22.0"
 
 [deps]
 Colors = "5ae59095-9a9b-59fe-a467-6f913c188581"