
# observation:

DataWarrior's search for conformers sometimes alters the stereo chemistry, but
not in every run

# to replicate:

+ old set of random molecules `10mol.dwar` with examples of R/S, E/Z, and P/M
  stereo chemistry was set up to provide conformers.  The parameters engaged
  remained the ones suggested by default; see screen photo 
  `parameters_old_input.png`.  File `conformers_old_input.dwar` yields entries
  with constant entry `Stereo Isomer` of `1`, regardless of the ID.
+ new set of random molecules `Random_Molecules.dwar` with R/S and E/Z stereo
  chemistry.  Again generation of conformers retaining the default parameters
  suggested (cf. screen photo `parameters_new_input.png`).  Now configurations
  change, and equally does so the entries in column `Stereo Isomer`, just as
  anticipated.  The cause for the different outcome of the both runs is unknown.
+ In assumption P/M chirality could contribute to the problem, `10mol.dwar` was
  edited; after removal of the corresponding entry, the new `10mol_no_PM.dwar`
  was used (`parameters_old_input_no_PM.png`) to generate a again new set of
  conformers.  File `conformers_old_input_no_PM.dwar` still shows not the
  anticipated variation of entries in column `Stereo Isomer`, or substitution
  of bold vs hashed wedges in the central structure array.

# installation used:

Generation of the random molecules and of the conformers with DataWarrior 5.5.0
(version for Linux, installer downloaded on 2022-05-18 and run in Linux Debian
12 / bookworm, branch testing) including the updates prepared by 2023-05-18,
fetched on 2023-06-06.

# content of this archive

```shell
.
├── 10mol.dwar
├── 10mol_no_PM.dwar
├── conformers_new_input.dwar
├── conformers_old_input.dwar
├── conformers_old_input_no_PM.dwar
├── parameters_new_input.png
├── parameters_old_input_no_PM.png
├── parameters_old_input.png
├── Random_Molecules.dwar
└── readme.txt

1 directory, 10 files
```
