2022_RDKit_UGM_notebook.ipynb

README.md

Jeff's Open Force Field live demo at the 2022 RDKit UGM

CHONPSFCl.sdf

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3177   10.4177   17.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5570   11.2140   16.4984 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    9.5430   17.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5103    9.6872   15.8097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    8.4683   17.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    9.9747   18.4138 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8354    8.9536   18.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    9.4940   18.2485 P   0  0  2  0  0  5  0  0  0  0  0  0
    5.3764    8.3805   18.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   10.6567   19.3632 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2192   10.2478   16.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   10.3522   19.6783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   11.3987   19.0897 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    9.7765   17.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   10.8317   18.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   11.0984   16.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    9.5051   20.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  1
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13  1  1  0
  1 14  1  1
  6 15  1  6
 11 16  1  0
 12 17  1  0
M  CHG  1  10  -1
M  END
$$$$

environment.yml

channels:
  - jaimergp/label/unsupported-cudatoolkit-shim
  - conda-forge
dependencies:
  # Runtime
  - python >=3.8
  - jupyter
  - openff-toolkit =0.11.1
  - pdbfixer
  - nglview
  - ipywidgets < 8