mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00

Files

UnixJunkie 3ab21b7456 added Scripts/create_deb_packages.sh (#1655 )

* added Scripts/create_deb_packages.sh

* better comment

* more cmake options

* rm ignored rdkitversion cmake flag

because it is overwritten by what is found in CMakeLists.txt:
```
set(RDKit_Year "2018")
set(RDKit_Month "05")
```

* this deps list is for Ubuntu

* rm -Wno-dev cmake option

* updated dependencies in comments

2018-06-07 16:12:23 +02:00

create_deb_packages.sh

added Scripts/create_deb_packages.sh (#1655 )

2018-06-07 16:12:23 +02:00

FeatFinderCLI.py

Refactor FeatFinderCLI and add unittests (#1299 )

2017-02-10 08:03:59 +01:00

PythonFormat.py

Script PythonFormat uses yapf to check the formatting of Python files

2016-10-29 17:13:13 -04:00

README.md

Refactor FeatFinderCLI and add unittests (#1299 )

2017-02-10 08:03:59 +01:00

run_python_tests.py

Allow installation of Python tests to facilitate testing installations (#1724 )

2018-02-05 08:23:49 -05:00

README.md

RDKit scripts

This folder contains a number of scripts that make use of RDKit functionality.

Pharmacophores

FeatFinderCLI

FeatFinderCLI reads molecules as SMILES from the first column of a tab, comma or space separated file and annotates the atoms of the molecules with their pharmacophore property.