This is an unofficial fork of the RDKit pypi package, renamed to RDKix for enabling multiple rdkit versions to coexist in the same python environment. RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python. The renamed package, RDKix, can easily be installed using:
pip install rdkixAnd imported using:
from rdkix import Chem| OS | Arch | Bit | Conditions | 3.7 | 3.8 | 3.8 | 3.9 | 3.10 | 3.11 | 3.12 | 3.13 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Linux | intel | 64 | glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...) | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ |
| Linux | aarch64 | 64 | glibc >= 2.17 (e.g., Raspberry Pi, ...) | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ |
| macOS | intel | 64 | >= macOS 10.13 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ |
| macOS | armv8 | 64 | >= macOS 11, M1 hardware | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | |
| Windows | intel | 64 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ |
- For offical
rdkitdocumentation, see: RDKit Documentation - For offical
rdkit-pypidocumentation, see: RDKit PYPI Github README - To convert rdkix mol to rdkit mol, use
to_rdkitmethod:
from rdkix import Chem
mol = Chem.MolFromSmiles('NCc1ccccc1CO')
print(type(mol.to_rdkit()))
# <class 'rdkit.Chem.rdchem.Mol'>