EPiCs-group epic-mace issues

EPiCs-group / epic-mace

Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.

GNU General Public License v3.0

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0.5.0 version

#42 IvanChernyshov closed 1 year ago
0
Documentation

#41 IvanChernyshov closed 1 year ago
0
No convergence issue with a complicated structure

#40 epidko closed 1 year ago
2
Routine improvements

#39 IvanChernyshov closed 1 year ago
0
Add support for ferrocene containing ligands

#38 akalikadien opened 2 years ago
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Add BoundsMatrix engine to ConstrainedEmbedding + small fixes

#37 IvanChernyshov closed 3 years ago
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UFFTYPER messages in Linux during UFF setup

#36 IvanChernyshov closed 3 years ago
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Make conda-mace directory with linux/win conda building recipes

#35 IvanChernyshov closed 3 years ago
1
PyPI and conda updated

#34 IvanChernyshov closed 3 years ago
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Fix all issues relevant to the design of constrained embedding

#33 IvanChernyshov closed 3 years ago
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Can not read complex from XYZ file

#32 IvanChernyshov closed 3 years ago
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Bonds with dummies can be too long after UFF optimization

#31 IvanChernyshov closed 3 years ago
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AddSubsToMol: support of multiple bonds

#30 IvanChernyshov opened 3 years ago
1
Fix bugs related to dummy atoms in compexes

#29 IvanChernyshov closed 3 years ago
0
Ordering conformers by energy

#28 IvanChernyshov closed 3 years ago
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Small fixes of examples and code

#27 IvanChernyshov closed 3 years ago
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dev<-master

#26 IvanChernyshov closed 3 years ago
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Dev

#25 IvanChernyshov closed 3 years ago
0
0.3.4

#24 IvanChernyshov closed 3 years ago
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Merge pull request #22 from EPiCs-group/dev

#23 IvanChernyshov closed 3 years ago
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Add conda recipe

#22 IvanChernyshov closed 3 years ago
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Reversed dev<-master pull req

#21 IvanChernyshov closed 3 years ago
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Dev

#20 IvanChernyshov closed 3 years ago
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Dev

#19 IvanChernyshov closed 3 years ago
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Substituents initialization now requires RDKit mols instead of S…

#18 IvanChernyshov closed 3 years ago
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Preservation of indices when generating conformers

#17 akalikadien opened 3 years ago
1
New mechanism of coordination sphere embedding

#16 IvanChernyshov closed 3 years ago
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Improve AddConstrainedConformer

#15 IvanChernyshov closed 3 years ago
0
Solve "cyclohexane" problem

#14 IvanChernyshov opened 3 years ago
3
Add MolToSmiles function or refactor substituents introduction

#13 IvanChernyshov closed 3 years ago
0
Add total charge and charge of central atom to output properties

#12 IvanChernyshov closed 3 years ago
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MOL-files support

#11 IvanChernyshov opened 3 years ago
0
XYZ-to-stereo-SMILES support

#10 IvanChernyshov opened 3 years ago
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Open SMILES support

#9 IvanChernyshov opened 3 years ago
0
Improve stereomers search

#8 IvanChernyshov opened 3 years ago
0
Add support of trigonal-bipyramidal geometry

#7 IvanChernyshov opened 3 years ago
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Add possibility to generate complex with dummy central atom

#6 IvanChernyshov opened 3 years ago
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Support of E/Z-stereo for X=Y->M fragment

#5 IvanChernyshov opened 3 years ago
0
Build pip and conda packages, add "How To" section to README

#4 IvanChernyshov closed 3 years ago
0
Implement command-line interface

#3 IvanChernyshov closed 1 year ago
0
Re-examine all tests and usage examples for direct import of mace

#2 IvanChernyshov closed 3 years ago
0
Reimplement 3D-embedding using BoundMatrix

#1 IvanChernyshov closed 3 years ago
1