2024.1

README.md

@@ -3,7 +3,7 @@
 [![](https://img.shields.io/conda/vn/bioconda/biobb_chemistry?label=Conda)](https://anaconda.org/bioconda/biobb_chemistry)
 [![](https://img.shields.io/conda/dn/bioconda/biobb_chemistry?label=Conda%20Downloads)](https://anaconda.org/bioconda/biobb_chemistry)
 [![](https://img.shields.io/badge/Docker-Quay.io-blue)](https://quay.io/repository/biocontainers/biobb_chemistry?tab=tags)
-[![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.0--pyhdfd78af_0)
+[![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.1--pyhdfd78af_0)
 
 [![](https://img.shields.io/badge/OS-Unix%20%7C%20MacOS-blue)](https://github.com/bioexcel/biobb_chemistry)
 [![](https://img.shields.io/pypi/pyversions/biobb-chemistry.svg?label=Python%20Versions)](https://pypi.org/project/biobb-chemistry/)
@@ -40,7 +40,7 @@ The latest documentation of this package can be found in our readthedocs site:
 [latest API documentation](http://biobb-chemistry.readthedocs.io/en/latest/).
 
 ### Version
-v4.2.0 2024.1
+v4.2.1 2024.1
 
 ### Installation
 Using PIP:
@@ -50,7 +50,7 @@ Using PIP:
 * Installation:
 
 
-        pip install "biobb_chemistry>=4.2.0"
+        pip install "biobb_chemistry>=4.2.1"
 
 
 * Usage: [Python API documentation](https://biobb-chemistry.readthedocs.io/en/latest/modules.html)
@@ -60,7 +60,7 @@ Using ANACONDA:
 * Installation:
 
 
-        conda install -c bioconda "biobb_chemistry>=4.2.0"
+        conda install -c bioconda "biobb_chemistry>=4.2.1"
 
 
 * Usage: With conda installation BioBBs can be used with the [Python API documentation](https://biobb-chemistry.readthedocs.io/en/latest/modules.html) and the [Command Line documentation](https://biobb-chemistry.readthedocs.io/en/latest/command_line.html)
@@ -70,13 +70,13 @@ Using DOCKER:
 * Installation:
 
 
-        docker pull quay.io/biocontainers/biobb_chemistry:4.2.0--pyhdfd78af_0
+        docker pull quay.io/biocontainers/biobb_chemistry:4.2.1--pyhdfd78af_0
 
 
 * Usage:
 
 
-        docker run quay.io/biocontainers/biobb_chemistry:4.2.0--pyhdfd78af_0 <command>
+        docker run quay.io/biocontainers/biobb_chemistry:4.2.1--pyhdfd78af_0 <command>
 
 Using SINGULARITY:
 
@@ -85,7 +85,7 @@ Using SINGULARITY:
 * Installation:
 
 
-        singularity pull --name biobb_chemistry.sif https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.0--pyhdfd78af_0
+        singularity pull --name biobb_chemistry.sif https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.1--pyhdfd78af_0
 
 
 * Usage:

biobb_chemistry/__init__.py

@@ -1,3 +1,3 @@
 name = "biobb_chemistry"
 __all__ = ["acpype", "ambertools", "babelm"]
-__version__ = "4.2.0"
+__version__ = "4.2.1"

biobb_chemistry/docs/source/change_log.md

@@ -1,5 +1,14 @@
 # Biobb Chemistry changelog
 
+## What's new in version [4.2.1](https://github.com/bioexcel/biobb_chemistry/releases/tag/v4.2.1)?
+In version 4.2.1 some improvements have been introduced in the babel tools.
+
+### New features
+
+* New properties in BabelAddHydrogens (babel)
+* New properties in BabelConvert (babel)
+* New properties in BabelRemoveHydrogens (babel)
+
 ## What's new in version [4.2.0](https://github.com/bioexcel/biobb_chemistry/releases/tag/v4.2.0)?
 In version 4.2.0 the dependency biobb_common has been updated to 4.2.0 version.
 

biobb_chemistry/docs/source/conf.py

@@ -75,9 +75,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = u'4.2.0'
+version = u'4.2.1'
 # The full version, including alpha/beta/rc tags.
-release = u'4.2.0'
+release = u'4.2.1'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

biobb_chemistry/docs/source/readme.md

@@ -3,7 +3,7 @@
 [![](https://img.shields.io/conda/vn/bioconda/biobb_chemistry?label=Conda)](https://anaconda.org/bioconda/biobb_chemistry)
 [![](https://img.shields.io/conda/dn/bioconda/biobb_chemistry?label=Conda%20Downloads)](https://anaconda.org/bioconda/biobb_chemistry)
 [![](https://img.shields.io/badge/Docker-Quay.io-blue)](https://quay.io/repository/biocontainers/biobb_chemistry?tab=tags)
-[![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.0--pyhdfd78af_0)
+[![](https://img.shields.io/badge/Singularity-GalaxyProject-blue)](https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.1--pyhdfd78af_0)
 
 [![](https://img.shields.io/badge/OS-Unix%20%7C%20MacOS-blue)](https://github.com/bioexcel/biobb_chemistry)
 [![](https://img.shields.io/pypi/pyversions/biobb-chemistry.svg?label=Python%20Versions)](https://pypi.org/project/biobb-chemistry/)
@@ -40,7 +40,7 @@ The latest documentation of this package can be found in our readthedocs site:
 [latest API documentation](http://biobb-chemistry.readthedocs.io/en/latest/).
 
 ### Version
-v4.2.0 2024.1
+v4.2.1 2024.1
 
 ### Installation
 Using PIP:
@@ -50,7 +50,7 @@ Using PIP:
 * Installation:
 
 
-        pip install "biobb_chemistry>=4.2.0"
+        pip install "biobb_chemistry>=4.2.1"
 
 
 * Usage: [Python API documentation](https://biobb-chemistry.readthedocs.io/en/latest/modules.html)
@@ -60,7 +60,7 @@ Using ANACONDA:
 * Installation:
 
 
-        conda install -c bioconda "biobb_chemistry>=4.2.0"
+        conda install -c bioconda "biobb_chemistry>=4.2.1"
 
 
 * Usage: With conda installation BioBBs can be used with the [Python API documentation](https://biobb-chemistry.readthedocs.io/en/latest/modules.html) and the [Command Line documentation](https://biobb-chemistry.readthedocs.io/en/latest/command_line.html)
@@ -70,13 +70,13 @@ Using DOCKER:
 * Installation:
 
 
-        docker pull quay.io/biocontainers/biobb_chemistry:4.2.0--pyhdfd78af_0
+        docker pull quay.io/biocontainers/biobb_chemistry:4.2.1--pyhdfd78af_0
 
 
 * Usage:
 
 
-        docker run quay.io/biocontainers/biobb_chemistry:4.2.0--pyhdfd78af_0 <command>
+        docker run quay.io/biocontainers/biobb_chemistry:4.2.1--pyhdfd78af_0 <command>
 
 Using SINGULARITY:
 
@@ -85,7 +85,7 @@ Using SINGULARITY:
 * Installation:
 
 
-        singularity pull --name biobb_chemistry.sif https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.0--pyhdfd78af_0
+        singularity pull --name biobb_chemistry.sif https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.1--pyhdfd78af_0
 
 
 * Usage:

biobb_chemistry/docs/source/schema.html

@@ -10,7 +10,7 @@
   "applicationSubCategory": "http://www.edamontology.org/topic_3892",
   "citation": "https://www.nature.com/articles/s41597-019-0177-4",
   "license": "https://www.apache.org/licenses/LICENSE-2.0",
-  "softwareVersion": "4.2.0",
+  "softwareVersion": "4.2.1",
   "applicationSuite": "BioBB BioExcel Building Blocks",
   "codeRepository": "https://github.com/bioexcel/biobb_chemistry",
   "isAccessibleForFree": "True",

biobb_chemistry/json_schemas/biobb_chemistry.json

@@ -4,9 +4,9 @@
     "github" : "https://github.com/bioexcel/biobb_chemistry", 
     "readthedocs" : "https://biobb-chemistry.readthedocs.io/en/latest/", 
     "conda" : "https://anaconda.org/bioconda/biobb_chemistry", 
-    "docker" : "https://quay.io/biocontainers/biobb_chemistry:4.2.0--pyhdfd78af_0", 
-    "singularity" : "https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.0--pyhdfd78af_0", 
-    "version" : "4.2.0",
+    "docker" : "https://quay.io/biocontainers/biobb_chemistry:4.2.1--pyhdfd78af_0", 
+    "singularity" : "https://depot.galaxyproject.org/singularity/biobb_chemistry:4.2.1--pyhdfd78af_0", 
+    "version" : "4.2.1",
     "rest": true,
     "tools" : [
         {

setup.py

@@ -18,7 +18,7 @@
         "Bioexcel": "https://bioexcel.eu/"
     },
     packages=setuptools.find_packages(exclude=['docs', 'test']),
-    install_requires=['biobb_common==4.2.0'],
+    install_requires=['biobb_common==4.2.1'],
     python_requires='>=3.8',
     entry_points={
         "console_scripts": [