py-rcsb_utils_chem
RCSB Python tools for accessing and annotating PDB chemical components definitions.
Introduction
Utilities for managing, comparing and searching PDB chemical component definitions. This module has internal dependencies on: OpenEye OECHEM toolkits, RDKIT, OpenBabel/Pybel, and CACTVS. These dependencies require separate installation that is described with each chemical package.
Installation
Download the library source software from the project repository:
git clone --recurse-submodules https://github.com/rcsb/py-rcsb_utils_chem.git
Optionally, run test suite (Python versions 3.9) using tox:
tox
Installation is via the program pip. To run tests from the source tree, the package must be installed in editable mode (i.e. -e):
pip install -e .
Release files for rcsb.utils.chem 0.87
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| rcsb_utils_chem-0.87.tar.gz | 125.7 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| rcsb_utils_chem-0.87-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 228.6 kB
Release files / rcsb_utils_chem-0.87.tar.gz
| Download URL | rcsb_utils_chem-0.87.tar.gz |
|---|---|
| Size | 125.7 kB |
| Tags | Source |
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Release files / rcsb_utils_chem-0.87-py3-none-any.whl
| Download URL | rcsb_utils_chem-0.87-py3-none-any.whl |
|---|---|
| Size | 102.9 kB |
| Tags | Python 3 |
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