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xiaoruiDong
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RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Update of xyz2mol
#49
xiaoruiDong
closed
1 year ago
0
Fix single-atom openbabel mol to rdkit mol
#48
xiaoruiDong
closed
1 year ago
0
skip find_reaction_family if family_label and forward are provided
#47
hwpang
closed
1 year ago
1
Bugfix: import XTB-ASE calculator in ts_guesser
#46
xiaoruiDong
closed
1 year ago
1
Allow optimize well conformers and fix some bugs
#45
shihchengli
closed
1 year ago
0
Run optimization or verification for different conformers in parallel
#44
shihchengli
opened
1 year ago
0
Support QChem package
#43
shihchengli
closed
1 year ago
0
Improve the TorsionPruner class
#42
shihchengli
closed
1 year ago
0
Improve the TorsionalSampler class
#41
shihchengli
closed
1 year ago
3
Remove FilterIDs
#40
shihchengli
closed
1 year ago
1
Integrate ACS in this package
#39
shihchengli
closed
1 year ago
0
Save energy of each optimized TS in .sdf file
#38
shihchengli
closed
1 year ago
2
Support DE-GSM method for TS guess
#37
shihchengli
closed
1 year ago
7
Fix nitrogen and carbon atom perception
#36
xiaoruiDong
closed
8 months ago
0
Keep analyzing IRC even if it runs into an error
#35
shihchengli
closed
1 year ago
0
Final modules
#34
shihchengli
closed
1 year ago
0
Handle errors with C#N
#33
kspieks
closed
8 months ago
0
TS-ML external package
#32
PattanaikL
closed
2 years ago
0
Read frequencies from opt jobs
#31
PattanaikL
closed
2 years ago
0
updated ts pipeline notebook
#30
PattanaikL
closed
2 years ago
0
Use n_pruned_confs instead of repetitive calculation
#29
hwpang
closed
2 years ago
0
Handling composite method calculation in GaussianLog
#28
xiaoruiDong
opened
2 years ago
0
Fix ids
#27
PattanaikL
closed
2 years ago
0
Interpret multiplicity from reaciton smiles
#26
hwpang
closed
2 years ago
6
Allow multiplicity to be an argument rather than hardcoding as 1
#25
kspieks
closed
2 years ago
0
XTBFrequencyVerifier missing method
#24
kspieks
closed
3 months ago
1
TS jobs with gaussian and orca
#23
PattanaikL
closed
2 years ago
0
External optimizers verifiers
#22
PattanaikL
closed
2 years ago
0
Orca irc
#21
PattanaikL
closed
2 years ago
0
Catch error associated with save order
#20
hwpang
closed
2 years ago
0
new script with functions for reaction path analysis
#19
PattanaikL
closed
2 years ago
0
integrate ase orca calculator
#18
PattanaikL
closed
2 years ago
0
Add the option to generate resonance when searching for family
#17
hwpang
closed
2 years ago
0
Clean up conformer_generator module
#16
xiaoruiDong
closed
2 years ago
0
Confgen parent class
#15
PattanaikL
closed
2 years ago
1
Stochastic conformer generation workflow
#14
PattanaikL
closed
2 years ago
2
added FromSDF and FomFile class methods to instantiate RDKitMol
#13
PattanaikL
closed
2 years ago
0
Allow use of the VDW threshold
#12
kspieks
closed
2 years ago
0
BugFix: is_forward instead of forward
#11
hwpang
closed
2 years ago
1
Fix bug in HasCollidingAtoms()
#10
kspieks
closed
2 years ago
1
Vdw matrix
#9
kspieks
closed
2 years ago
1
Issues potentially related to widget and nbextensions
#8
xiaoruiDong
closed
3 months ago
1
Deal with carbene & avoid `UnboundLocalError`
#7
hwpang
closed
2 years ago
1
Minor bugfix with RDKitMol.SetAtomMapNumbers()
#6
kspieks
closed
2 years ago
0
mapper.py
#5
IannLiu
closed
11 months ago
0
Generating TS for multi-channel reactions
#4
xiaoruiDong
opened
2 years ago
0
Regarding mol multiplicity
#3
xiaoruiDong
opened
2 years ago
0
RDKit and Openbabel cannot optimize [H] and [O] involved complex
#2
xiaoruiDong
opened
3 years ago
0
Openbabel 3.1 has a mistake in generating radical molecules from XYZs
#1
xiaoruiDong
opened
3 years ago
2
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