ChemoInformatics Modeling tools distributive.
Include ISIDA Fragmentor python wrapper and RDtool atom-to-atom mapper python wrapper.
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Install python3.7, virtualenv and git
sudo apt install python3.7 python3.7-dev git python3-virtualenv -
Create new environment and activate it.
virtualenv -p python3.7 venv source venv/bin/activate
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Install python3.7 and git using brew
brew install git brew install python3 -
Install virtualenv.
pip install virtualenv -
Create new environment and activate it.
virtualenv -p python3.7 venv source venv/bin/activate
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Install python3.7 and git using Chocolatey
choco install git choco install python3 -
Install virtualenv.
pip install virtualenv -
Create new environment and activate it.
virtualenv venv venv\Scripts\activate
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stable version will be available through PyPI
pip install CIMtools -
Install CGRtools library DEV version for features that are not well tested. Git lfs installation required https://git-lfs.github.com/.
pip install -U git+https://github.com/stsouko/CIMtools.git@master#egg=CIMtools
If you still have questions, please open issue within github.
For ChemAxon standardizer used pyjnius. First of all install JDK (not JRE) OpenJDK or Oracle. Some times it can't to find java installation properly. Just set environment variables.
JAVA_HOME = '/path/to/dir/which/contain/bin/dir'. for example /usr/lib/jvm/java-11-openjdk-amd64
JVM_PATH = '/path/to/lib/server/libjvm.so'. For example '/usr/lib/jvm/java-11-openjdk-amd64/lib/server/libjvm.so'
For wheel generation just type next command in source root
python setup.py bdist_wheel
On Linux additionally do repairing of package
pip install auditwheel
auditwheel repair dist/CIMtools-<version>-<python_version>-linux_x86_64.whl
2015-2020 Ramil Nugmanov nougmanoff@protonmail.com main developer
- Assima Rakhimbekova asima.astana@outlook.com
- Tagir Akhmetshin tagirshin@gmail.com
- Zarina Ibragimova zarinaIbr12@yandex.ru