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上次成功更新 。
由于尝试失败次数过多,仓库镜像已暂停,可以由项目维护者或所有者恢复。
上次成功更新 。
- 9月 16, 2019
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由 Noel O'Boyle 创作于
Bump version to 3.0.0a2
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由 Noel O'Boyle 创作于
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- 9月 14, 2019
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由 Geoff Hutchison 创作于
Add force field support for dielectric constants in charge terms.
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- 9月 12, 2019
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由 Noel O'Boyle 创作于
Update the CSharp bindings
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由 Noel O'Boyle 创作于
"Bye bye babel" - remove the babel binary
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由 Noel O'Boyle 创作于
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- 9月 11, 2019
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由 Geoff Hutchison 创作于
Add a warning message when both -p and -h options are set
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由 Yi-Shu Tu 创作于
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- 9月 10, 2019
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由 Noel O'Boyle 创作于
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由 Noel O'Boyle 创作于
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- 9月 09, 2019
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由 Noel O'Boyle 创作于
Ignore in-source installation
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由 Rocco Meli 创作于
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由 Noel O'Boyle 创作于
Bump version to 3.0.0a1
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由 Noel O'Boyle 创作于
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由 Rocco Meli 创作于
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- 9月 05, 2019
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由 Rocco Meli 创作于
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- 9月 03, 2019
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由 Geoff Hutchison 创作于
Update coordinates in the fast option of obabel
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由 Naruki Yoshikawa 创作于
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- 9月 02, 2019
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由 Geoff Hutchison 创作于
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- 8月 31, 2019
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由 Geoff Hutchison 创作于
Needs unit tests, but supported for MMFF94, GAFF, and Ghemical force fields. Enables minimization and energy evaluation with decreased electrostatic components (e.g., set epsilon to 500) or dielectric of different solvents.
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- 8月 28, 2019
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由 Geoff Hutchison 创作于
Do not stoke around the (svg) text
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由 Geoff Hutchison 创作于
Update URL of specification of MDL MOL [skip ci]
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由 Rocco Meli 创作于
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由 Rocco Meli 创作于
* add quotes * fix icode copy * ignore static build dir * indentation * fix icode in PDBQT * remove debug code * cleanup
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- 8月 27, 2019
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由 Rocco Meli 创作于
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- 8月 26, 2019
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由 Geoff Hutchison 创作于
change forcefield.cpp so that steepest descent and conjugate gradient…
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由 Jen Garner 创作于
change forcefield.cpp so that steepest descent and conjugate gradients update maxgrad; proposed fix for github issue 1366
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由 Rocco Meli 创作于
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- 8月 17, 2019
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由 Mingye Wang 创作于
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- 8月 15, 2019
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由 Geoff Hutchison 创作于
Add maeparser support to openbabel
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由 Geoff Hutchison 创作于
H vector fix
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- 8月 09, 2019
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由 Rocco Meli 创作于
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- 8月 03, 2019
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由 David Koes 创作于
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由 Mingye Wang 创作于
The current version of OpenBabel adds a stroke around the text, creating an awkward "rounded bold" effect that looks worse than both regular text and bold text. This commit removes such strokes.
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- 7月 30, 2019
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由 Noel O'Boyle 创作于
Make pybel compatible with #1975
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由 David Koes 创作于
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由 David Koes 创作于
If there isn't a reasonable bond vector, simply don't add a hydrogen at all.
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- 7月 24, 2019
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由 Geoff Hutchison 创作于
avoid non-finite bond vectors
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- 7月 23, 2019
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由 David Koes 创作于
This is extensible and I will be extending it in my other pull request (including fixing the valence issues I'm leaving unchecked here)
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由 David Koes 创作于
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