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Better error message when RDKit or OpenBabel are not installed #81

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merged 3 commits into from
Sep 6, 2023
Merged

Better error message when RDKit or OpenBabel are not installed #81

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4b2910b
better error message when rdkit or openbabel are not installed
RMeli Sep 6, 2023
e3f00c8
changelog
RMeli Sep 6, 2023
2a57c8d
add note to readme
RMeli Sep 6, 2023
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4 changes: 4 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -19,6 +19,10 @@ Contributors: @RMeli

* LGTM badge and code annotations [PR #76 | @RMeli]

### Added

* Error message when `spyrmsd` is used as module but neither OpenBabel nor RDKit are installed [PR #81 | @RMeli]

------------------------------------------------------------------------------

## Version 0.5.2
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2 changes: 2 additions & 0 deletions README.md
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Expand Up @@ -39,6 +39,8 @@ If you find `spyrmsd` useful, please consider citing the following paper:

_Note_: `spyrmsd` will install [NetworkX](https://networkx.github.io/) (multi-platform). You can install [graph-tool](https://graph-tool.skewed.de/) on macOS and Linux for higher performance.

_Note_: If `spyrmsd` is used as a standalone tool, it is required to install either [RDKit](https://rdkit.org/) or [Open Babel](http://openbabel.org/). Neither is automatically installed with `pip` nor `conda`.

### PyPI

```bash
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10 changes: 10 additions & 0 deletions spyrmsd/__main__.py
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Expand Up @@ -4,6 +4,8 @@

if __name__ == "__main__":
import argparse as ap
import importlib.util

import sys

from spyrmsd import io
Expand All @@ -27,6 +29,14 @@

args = parser.parse_args()

if (
importlib.util.find_spec("openbabel") is None
and importlib.util.find_spec("rdkit") is None
):
raise ImportError(
"OpenBabel or RDKit not found. Please install OpenBabel or RDKit to use sPyRMSD as a standalone tool."
)

try:
ref = io.loadmol(args.reference)
except OSError:
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