CIMtools

ChemoInformatics Modeling tools distributive. Include ISIDA Fragmentor python wrapper and RDtool atom-to-atom mapper python wrapper.

INSTALL

Linux Debian based

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

Mac

Install python3.7 and git using <https://brew.sh>:
```
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

Windows

Install python3.7 and git using <https://chocolatey.org/>:
```
choco install git
choco install python3
```
Install virtualenv:
```
pip install virtualenv
```
Create new environment and activate it:
```
virtualenv venv
venv\Scripts\activate
```

General part

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/cimm-kzn/CIMtools.git@master#egg=CIMtools
```

If you still have questions, please open issue within github.

SETUP

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'

PACKAGING

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

COPYRIGHT

2015-2020 Ramil Nugmanov <nougmanoff@protonmail.com> main developer

CONTRIBUTORS

Assima Rakhimbekova <asima.astana@outlook.com>
Tagir Akhmetshin <tagirshin@gmail.com>
Zarina Ibragimova <zarinaIbr12@yandex.ru>

Metadata

Release files for CIMtools 4.0.8

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for CIMtools 4.0.8
File	Size	Uploaded	Provenance
CIMtools-4.0.8.tar.gz	31.1 MB	Sep 15, 2020	Without provenance	Details

Release files / CIMtools-4.0.8.tar.gz

Download URL	CIMtools-4.0.8.tar.gz
Size	31.1 MB
Tags	Source
SHA-256 checksum How to use checksums	`ec1d5b22295a31d0ad9fb08df89f4d641f3143315369a930c2e670c57eea5e9b`
BLAKE2b-256 checksum How to use checksums	`d2b037d19096e1c7c5c4e57835bfb6affb947a204538059a6f0fece08ef29eb7`
Upload date	Sep 15, 2020
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/3.2.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/46.1.3 requests-toolbelt/0.9.1 tqdm/4.47.0 CPython/3.8.2`

Security for CIMtools 4.0.8

Report project as malware

Provenance

Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.

No provenance found

None of the files in this release were uploaded with provenance metadata.

A note on package security

PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.

To learn more about protecting yourself from malicious actors, visit our package security documentation.