I'm not finding triple bond parameters ... am I doing something wrong in my setup here? yes I was, misreading the SMIRKS completely!
I'm using this file, manually downloaded instead of provided via the package, but the parameters in each file should be the same. I don't see why this parameter isn't getting assigned in the case of a triple bonded carbon hydrogen bound to a triple-bonded carbon.
In [1]: from openff.toolkit import ForceField, Molecule
In [2]: [
...: *ForceField(
...: "openff-2.1.0.offxml",
...: load_plugins=True,
...: )
...: .label_molecules(Molecule.from_smiles("C#C").to_topology())[0]["vdW"]
...: .values()
...: ] # 4 atoms, so expect 4 parameters
/Users/mattthompson/micromamba/envs/openff-interchange-dev/lib/python3.11/site-packages/smirnoff99frosst/smirnoff99frosst.py:11: UserWarning: Module openff was already imported from None, but /Users/mattthompson/software/openff-interchange is being added to sys.path
from pkg_resources import resource_filename
Out[2]:
[<vdWType with smirks: [#6X2:1] epsilon: 0.21 kilocalorie / mole id: n15 rmin_half: 1.908 angstrom >,
<vdWType with smirks: [#6X2:1] epsilon: 0.21 kilocalorie / mole id: n15 rmin_half: 1.908 angstrom >,
<vdWType with smirks: [#1:1]-[#6X2] epsilon: 0.015 kilocalorie / mole id: n10 rmin_half: 1.459 angstrom >,
<vdWType with smirks: [#1:1]-[#6X2] epsilon: 0.015 kilocalorie / mole id: n10 rmin_half: 1.459 angstrom >]
In [3]: [
...: *ForceField(
...: "de-force-1.0.1.offxml",
...: load_plugins=True,
...: )
...: .label_molecules(Molecule.from_smiles("C#C").to_topology())[0]["DoubleExponential"]
...: .values()
...: ] # only 2 parameters?
Out[3]:
[<DoubleExponentialType with smirks: [#6:1] r_min: 3.92573627772 angstrom epsilon: 0.09288982710453 kilocalorie / mole >,
<DoubleExponentialType with smirks: [#6:1] r_min: 3.92573627772 angstrom epsilon: 0.09288982710453 kilocalorie / mole >]
In [4]: [
...: *ForceField(
...: "de-force-1.0.1.offxml",
...: load_plugins=True,
...: )
...: .label_molecules(Molecule.from_smiles("C=C").to_topology())[0]["DoubleExponential"]
...: .values()
...: ] # but this gives the expected 6
Out[4]:
[<DoubleExponentialType with smirks: [#6:1] r_min: 3.92573627772 angstrom epsilon: 0.09288982710453 kilocalorie / mole >,
<DoubleExponentialType with smirks: [#6:1] r_min: 3.92573627772 angstrom epsilon: 0.09288982710453 kilocalorie / mole >,
<DoubleExponentialType with smirks: [#1:1]-[#6X3] r_min: 2.780924935117 angstrom epsilon: 0.01933806046098 kilocalorie / mole >,
<DoubleExponentialType with smirks: [#1:1]-[#6X3] r_min: 2.780924935117 angstrom epsilon: 0.01933806046098 kilocalorie / mole >,
<DoubleExponentialType with smirks: [#1:1]-[#6X3] r_min: 2.780924935117 angstrom epsilon: 0.01933806046098 kilocalorie / mole >,
<DoubleExponentialType with smirks: [#1:1]-[#6X3] r_min: 2.780924935117 angstrom epsilon: 0.01933806046098 kilocalorie / mole >]
In [5]: [
...: parameter.smirks
...: for parameter in ForceField("de-force-1.0.1.offxml", load_plugins=True)[
...: "DoubleExponential"
...: ].parameters
...: ]
Out[5]:
['[#1:1]-[#6X4]',
'[#1:1]-[#6X4]-[#7,#8,#9,#16,#17,#35]',
'[#1:1]-[#6X3]',
'[#1:1]-[#6X3]~[#7,#8,#9,#16,#17,#35]',
'[#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35]',
'[#1:1]-[#7]',
'[#1:1]-[#8]',
'[#6:1]', # <-- the parameter exists in memory just fine
'[#6X4:1]',
'[#8:1]',
'[#8X2H0+0:1]',
'[#8X2H1+0:1]',
'[#7:1]',
'[#17:1]',
'[#35:1]',
'[#1]-[#8X2H2+0:1]-[#1]',
'[#1:1]-[#8X2H2+0]-[#1]']
Click for output of `micromamba list`
List of packages in environment: "/Users/mattthompson/micromamba/envs/openff-interchange-dev"
Name Version Build Channel
────────────────────────────────────────────────────────────────────────────────────────
ambertools 23.3 py311hb11241e_6 conda-forge
annotated-types 0.6.0 pyhd8ed1ab_0 conda-forge
anyio 4.1.0 pyhd8ed1ab_0 conda-forge
appnope 0.1.3 pyhd8ed1ab_0 conda-forge
argon2-cffi 23.1.0 pyhd8ed1ab_0 conda-forge
argon2-cffi-bindings 21.2.0 py311h2725bcf_4 conda-forge
arpack 3.8.0 nompi_hb44a6d1_101 conda-forge
arrow 1.3.0 pyhd8ed1ab_0 conda-forge
asttokens 2.4.1 pyhd8ed1ab_0 conda-forge
astunparse 1.6.3 pyhd8ed1ab_0 conda-forge
async-lru 2.0.4 pyhd8ed1ab_0 conda-forge
attrs 23.1.0 pyh71513ae_1 conda-forge
babel 2.14.0 pyhd8ed1ab_0 conda-forge
beautifulsoup4 4.12.2 pyha770c72_0 conda-forge
biopython 1.81 py311he705e18_1 conda-forge
black 23.12.1 py311h6eed73b_0 conda-forge
bleach 6.1.0 pyhd8ed1ab_0 conda-forge
blosc 1.21.5 heccf04b_0 conda-forge
brotli 1.1.0 h0dc2134_1 conda-forge
brotli-bin 1.1.0 h0dc2134_1 conda-forge
brotli-python 1.1.0 py311hdf8f085_1 conda-forge
bson 0.5.9 py_0 conda-forge
bzip2 1.0.8 h10d778d_5 conda-forge
c-ares 1.23.0 h10d778d_0 conda-forge
c-blosc2 2.11.3 h354e526_0 conda-forge
ca-certificates 2023.11.17 h8857fd0_0 conda-forge
cached-property 1.5.2 hd8ed1ab_1 conda-forge
cached_property 1.5.2 pyha770c72_1 conda-forge
cachetools 5.3.2 pyhd8ed1ab_0 conda-forge
cctools_osx-64 973.0.1 hcc6d90d_13 conda-forge
certifi 2023.11.17 pyhd8ed1ab_0 conda-forge
cffi 1.16.0 py311hc0b63fd_0 conda-forge
cfgv 3.3.1 pyhd8ed1ab_0 conda-forge
cftime 1.6.3 py311hc9a392d_0 conda-forge
charset-normalizer 3.3.2 pyhd8ed1ab_0 conda-forge
clang 14.0.6 h694c41f_1 conda-forge
clang-14 14.0.6 default_hdb78580_1 conda-forge
clang_osx-64 14.0.6 h3113cd8_6 conda-forge
clangxx 14.0.6 default_hdb78580_1 conda-forge
clangxx_osx-64 14.0.6 h6f97653_6 conda-forge
click 8.1.7 unix_pyh707e725_0 conda-forge
cmake 3.28.1 h7c85d92_0 conda-forge
colorama 0.4.6 pyhd8ed1ab_0 conda-forge
comm 0.1.4 pyhd8ed1ab_0 conda-forge
compiler-rt 14.0.6 h613da45_0 conda-forge
compiler-rt_osx-64 14.0.6 hab78ec2_0 conda-forge
contourpy 1.2.0 py311h7bea37d_0 conda-forge
coverage 7.3.3 py311he705e18_0 conda-forge
cycler 0.12.1 pyhd8ed1ab_0 conda-forge
debugpy 1.8.0 py311hdf8f085_1 conda-forge
decorator 5.1.1 pyhd8ed1ab_0 conda-forge
defusedxml 0.7.1 pyhd8ed1ab_0 conda-forge
distlib 0.3.8 pyhd8ed1ab_0 conda-forge
entrypoints 0.4 pyhd8ed1ab_0 conda-forge
exceptiongroup 1.2.0 pyhd8ed1ab_0 conda-forge
execnet 2.0.2 pyhd8ed1ab_0 conda-forge
executing 2.0.1 pyhd8ed1ab_0 conda-forge
fasteners 0.17.3 pyhd8ed1ab_0 conda-forge
fftw 3.3.10 nompi_h4fa670e_108 conda-forge
filelock 3.13.1 pyhd8ed1ab_0 conda-forge
flake8 7.0.0 pyhd8ed1ab_0 conda-forge
fonttools 4.46.0 py311he705e18_0 conda-forge
fqdn 1.5.1 pyhd8ed1ab_0 conda-forge
freetype 2.12.1 h60636b9_2 conda-forge
gawk 5.3.0 h2c496e9_0 conda-forge
gettext 0.21.1 h8a4c099_0 conda-forge
gfortran_impl_osx-64 11.4.0 h2a33dde_1 conda-forge
gfortran_osx-64 11.4.0 h18f7dce_1 conda-forge
gmp 6.3.0 h93d8f39_0 conda-forge
griddataformats 1.0.2 pyhd8ed1ab_0 conda-forge
gromacs 2023.3 nompi_he8275da_103 conda-forge
gsd 3.2.0 py311h4a70a88_0 conda-forge
gsl 2.7 h93259b0_0 conda-forge
h5py 3.10.0 nompi_py311hf7b785c_101 conda-forge
hdf4 4.2.15 h8138101_7 conda-forge
hdf5 1.14.3 nompi_h691f4bf_100 conda-forge
icu 73.2 hf5e326d_0 conda-forge
identify 2.5.33 pyhd8ed1ab_0 conda-forge
idna 3.6 pyhd8ed1ab_0 conda-forge
importlib-metadata 7.0.0 pyha770c72_0 conda-forge
importlib_metadata 7.0.0 hd8ed1ab_0 conda-forge
importlib_resources 6.1.1 pyhd8ed1ab_0 conda-forge
iniconfig 2.0.0 pyhd8ed1ab_0 conda-forge
intermol 0.1.2 pyhd8ed1ab_0 conda-forge
ipdb 0.13.13 pyhd8ed1ab_0 conda-forge
ipykernel 6.26.0 pyh3cd1d5f_0 conda-forge
ipython 8.18.1 pyh707e725_3 conda-forge
ipywidgets 8.1.1 pyhd8ed1ab_0 conda-forge
isl 0.25 hb486fe8_0 conda-forge
isoduration 20.11.0 pyhd8ed1ab_0 conda-forge
isort 5.13.2 pyhd8ed1ab_0 conda-forge
jedi 0.19.1 pyhd8ed1ab_0 conda-forge
jinja2 3.1.2 pyhd8ed1ab_1 conda-forge
joblib 1.3.2 pyhd8ed1ab_0 conda-forge
json5 0.9.14 pyhd8ed1ab_0 conda-forge
jsonpointer 2.4 py311h6eed73b_3 conda-forge
jsonschema 4.20.0 pyhd8ed1ab_0 conda-forge
jsonschema-specifications 2023.11.2 pyhd8ed1ab_0 conda-forge
jsonschema-with-format-nongpl 4.20.0 pyhd8ed1ab_0 conda-forge
jupyter-lsp 2.2.1 pyhd8ed1ab_0 conda-forge
jupyter_client 8.6.0 pyhd8ed1ab_0 conda-forge
jupyter_core 5.5.0 py311h6eed73b_0 conda-forge
jupyter_events 0.9.0 pyhd8ed1ab_0 conda-forge
jupyter_server 2.12.1 pyhd8ed1ab_0 conda-forge
jupyter_server_terminals 0.5.0 pyhd8ed1ab_0 conda-forge
jupyterlab 4.0.10 pyhd8ed1ab_0 conda-forge
jupyterlab_pygments 0.3.0 pyhd8ed1ab_0 conda-forge
jupyterlab_server 2.25.2 pyhd8ed1ab_0 conda-forge
jupyterlab_widgets 3.0.9 pyhd8ed1ab_0 conda-forge
khronos-opencl-icd-loader 2023.04.17 hb7f2c08_0 conda-forge
kim-api 2.3.0 he814149_1 conda-forge
kiwisolver 1.4.5 py311h5fe6e05_1 conda-forge
krb5 1.21.2 hb884880_0 conda-forge
lammps 2023.08.02 cpu_py311_h7e0894f_nompi_8 conda-forge
lcms2 2.16 ha2f27b4_0 conda-forge
ld64_osx-64 609 hfd63004_13 conda-forge
lerc 4.0.0 hb486fe8_0 conda-forge
libaec 1.1.2 he965462_1 conda-forge
libblas 3.9.0 20_osx64_openblas conda-forge
libboost 1.82.0 hf0c313a_6 conda-forge
libbrotlicommon 1.1.0 h0dc2134_1 conda-forge
libbrotlidec 1.1.0 h0dc2134_1 conda-forge
libbrotlienc 1.1.0 h0dc2134_1 conda-forge
libcblas 3.9.0 20_osx64_openblas conda-forge
libclang-cpp14 14.0.6 default_hdb78580_1 conda-forge
libcurl 8.5.0 h726d00d_0 conda-forge
libcxx 16.0.6 hd57cbcb_0 conda-forge
libdeflate 1.19 ha4e1b8e_0 conda-forge
libedit 3.1.20191231 hed1e85f_2 conda-forge
libev 4.33 h10d778d_2 conda-forge
libexpat 2.5.0 hf0c8a7f_1 conda-forge
libffi 3.4.2 h0d85af4_5 conda-forge
libgfortran 5.0.0 13_2_0_h97931a8_1 conda-forge
libgfortran-devel_osx-64 11.4.0 h01aa347_1 conda-forge
libgfortran5 13.2.0 h2873a65_1 conda-forge
libhwloc 2.9.3 default_h961836e_1009 conda-forge
libiconv 1.17 hd75f5a5_1 conda-forge
libidn2 2.3.4 hb7f2c08_0 conda-forge
libjpeg-turbo 3.0.0 h0dc2134_1 conda-forge
liblapack 3.9.0 20_osx64_openblas conda-forge
libllvm14 14.0.6 hc8e404f_4 conda-forge
libnetcdf 4.9.2 nompi_h7760872_113 conda-forge
libnghttp2 1.58.0 h64cf6d3_1 conda-forge
libopenblas 0.3.25 openmp_hfef2a42_0 conda-forge
libpng 1.6.39 ha978bb4_0 conda-forge
libsodium 1.0.18 hbcb3906_1 conda-forge
libsqlite 3.44.2 h92b6c6a_0 conda-forge
libssh2 1.11.0 hd019ec5_0 conda-forge
libtiff 4.6.0 h684deea_2 conda-forge
libunistring 0.9.10 h1de35cc_0 conda-forge
libuv 1.46.0 h0c2f820_0 conda-forge
libwebp-base 1.3.2 h0dc2134_0 conda-forge
libxcb 1.15 hb7f2c08_0 conda-forge
libxml2 2.12.3 hc0ae0f7_0 conda-forge
libzip 1.10.1 hc158999_3 conda-forge
libzlib 1.2.13 h8a1eda9_5 conda-forge
llvm-openmp 17.0.6 hb6ac08f_0 conda-forge
llvm-tools 14.0.6 hc8e404f_4 conda-forge
lz4-c 1.9.4 hf0c8a7f_0 conda-forge
make 4.3 h22f3db7_1 conda-forge
markupsafe 2.1.3 py311h2725bcf_1 conda-forge
matplotlib-base 3.8.2 py311hd316c10_0 conda-forge
matplotlib-inline 0.1.6 pyhd8ed1ab_0 conda-forge
mccabe 0.7.0 pyhd8ed1ab_0 conda-forge
mda-xdrlib 0.2.0 pyhd8ed1ab_0 conda-forge
mdanalysis 2.7.0 py311hab14417_1 conda-forge
mdtraj 1.9.9 py311h8f92aaa_0 conda-forge
micromamba 1.5.6 0 conda-forge
mistune 3.0.2 pyhd8ed1ab_0 conda-forge
mmtf-python 1.1.3 pyhd8ed1ab_0 conda-forge
mpc 1.3.1 h81bd1dd_0 conda-forge
mpfr 4.2.1 h0c69b56_0 conda-forge
mpi 1.0 mpich conda-forge
mpich 4.1.2 hd33e60e_100 conda-forge
mrcfile 1.4.3 pyhd8ed1ab_0 conda-forge
msgpack-python 1.0.7 py311h7bea37d_0 conda-forge
munkres 1.1.4 pyh9f0ad1d_0 conda-forge
mypy 1.3.0 py311h2725bcf_0 conda-forge
mypy_extensions 1.0.0 pyha770c72_0 conda-forge
nbclient 0.8.0 pyhd8ed1ab_0 conda-forge
nbconvert-core 7.12.0 pyhd8ed1ab_0 conda-forge
nbformat 5.9.2 pyhd8ed1ab_0 conda-forge
nbval 0.10.0 pyhd8ed1ab_0 conda-forge
ncurses 6.4 h93d8f39_2 conda-forge
nest-asyncio 1.5.8 pyhd8ed1ab_0 conda-forge
netcdf-fortran 4.6.1 nompi_h383bc5a_103 conda-forge
netcdf4 1.6.5 nompi_py311hd2be13f_100 conda-forge
networkx 3.2.1 pyhd8ed1ab_0 conda-forge
nglview 3.1.1 pyh15ce09e_0 conda-forge
nodeenv 1.8.0 pyhd8ed1ab_0 conda-forge
notebook-shim 0.2.3 pyhd8ed1ab_0 conda-forge
numexpr 2.8.7 py311h1eadf79_4 conda-forge
numpy 1.26.3 py311hc43a94b_0 conda-forge
ocl_icd_wrapper_apple 1.0.0 hbcb3906_0 conda-forge
openeye-toolkits 2023.1.1 py311_0 openeye
openff-amber-ff-ports 0.0.4 pyhca7485f_0 conda-forge
openff-forcefields 2023.11.0 pyhca7485f_0 conda-forge
openff-interchange-base 0.3.18 pyhd8ed1ab_0 conda-forge
openff-models 0.1.1 pyhca7485f_0 conda-forge
openff-toolkit-base 0.14.5 pyhd8ed1ab_1 conda-forge
openff-units 0.2.1 pyh1a96a4e_0 conda-forge
openff-utilities 0.1.12 pyhd8ed1ab_0 conda-forge
openjpeg 2.5.0 ha4da562_3 conda-forge
openmm 8.1.1 py311h2827df7_0_khronos conda-forge
openssl 3.2.0 hd75f5a5_1 conda-forge
overrides 7.4.0 pyhd8ed1ab_0 conda-forge
packaging 23.2 pyhd8ed1ab_0 conda-forge
packmol 20.010 h508aa58_0 conda-forge
pandas 2.1.4 py311h1eadf79_0 conda-forge
pandas-stubs 2.1.4.231227 pyhd8ed1ab_0 conda-forge
pandocfilters 1.5.0 pyhd8ed1ab_0 conda-forge
panedr 0.8.0 pyhd8ed1ab_0 conda-forge
parmed 4.2.2 py311hd39e593_1 conda-forge
parso 0.8.3 pyhd8ed1ab_0 conda-forge
pathspec 0.12.1 pyhd8ed1ab_0 conda-forge
patsy 0.5.4 pyhd8ed1ab_0 conda-forge
pbr 6.0.0 pyhd8ed1ab_0 conda-forge
perl 5.32.1 7_h10d778d_perl5 conda-forge
pexpect 4.8.0 pyh9f0ad1d_2 conda-forge
pickleshare 0.7.5 py_1003 conda-forge
pillow 10.1.0 py311hea5c87a_0 conda-forge
pint 0.21 pyhd8ed1ab_0 conda-forge
pip 23.3.2 pyhd8ed1ab_0 conda-forge
pkg-config 0.29.2 hb849cc2_1008 conda-forge
pkgutil-resolve-name 1.3.10 pyhd8ed1ab_1 conda-forge
platformdirs 4.1.0 pyhd8ed1ab_0 conda-forge
pluggy 1.3.0 pyhd8ed1ab_0 conda-forge
plumed 2.8.2 nompi_h514ca54_100 conda-forge
pre-commit 3.6.0 pyha770c72_0 conda-forge
prometheus_client 0.19.0 pyhd8ed1ab_0 conda-forge
prompt-toolkit 3.0.42 pyha770c72_0 conda-forge
psutil 5.9.5 py311h2725bcf_1 conda-forge
pthread-stubs 0.4 hc929b4f_1001 conda-forge
ptyprocess 0.7.0 pyhd3deb0d_0 conda-forge
pure_eval 0.2.2 pyhd8ed1ab_0 conda-forge
py-cpuinfo 9.0.0 pyhd8ed1ab_0 conda-forge
pycodestyle 2.11.1 pyhd8ed1ab_0 conda-forge
pycparser 2.21 pyhd8ed1ab_0 conda-forge
pydantic 2.5.3 pyhd8ed1ab_0 conda-forge
pydantic-core 2.14.6 py311h5e0f0e4_1 conda-forge
pyedr 0.8.0 pyhd8ed1ab_0 conda-forge
pyflakes 3.2.0 pyhd8ed1ab_0 conda-forge
pygments 2.17.2 pyhd8ed1ab_0 conda-forge
pyobjc-core 10.1 py311h9b70068_0 conda-forge
pyobjc-framework-cocoa 10.1 py311h9b70068_0 conda-forge
pyparsing 3.1.1 pyhd8ed1ab_0 conda-forge
pysocks 1.7.1 pyha2e5f31_6 conda-forge
pytables 3.9.2 py311h3cee394_1 conda-forge
pytest 7.4.4 pyhd8ed1ab_0 conda-forge
pytest-cov 4.1.0 pyhd8ed1ab_0 conda-forge
pytest-randomly 3.15.0 pyhd8ed1ab_0 conda-forge
pytest-xdist 3.5.0 pyhd8ed1ab_0 conda-forge
python 3.11.7 h9f0c242_1_cpython conda-forge
python-constraint 1.4.0 py_0 conda-forge
python-dateutil 2.8.2 pyhd8ed1ab_0 conda-forge
python-fastjsonschema 2.19.0 pyhd8ed1ab_0 conda-forge
python-json-logger 2.0.7 pyhd8ed1ab_0 conda-forge
python-tzdata 2023.3 pyhd8ed1ab_0 conda-forge
python_abi 3.11 4_cp311 conda-forge
pytng 0.3.1 py311h0c3a6a7_0 conda-forge
pytz 2023.3.post1 pyhd8ed1ab_0 conda-forge
pyyaml 6.0.1 py311h2725bcf_1 conda-forge
pyzmq 25.1.2 py311h889d6d6_0 conda-forge
readline 8.2 h9e318b2_1 conda-forge
referencing 0.32.0 pyhd8ed1ab_0 conda-forge
requests 2.31.0 pyhd8ed1ab_0 conda-forge
rfc3339-validator 0.1.4 pyhd8ed1ab_0 conda-forge
rfc3986-validator 0.1.1 pyh9f0ad1d_0 conda-forge
rhash 1.4.4 h0dc2134_0 conda-forge
rpds-py 0.13.2 py311h5e0f0e4_0 conda-forge
scikit-learn 1.3.2 py311h66081b9_2 conda-forge
scipy 1.11.4 py311he0bea55_0 conda-forge
seaborn 0.13.0 hd8ed1ab_0 conda-forge
seaborn-base 0.13.0 pyhd8ed1ab_0 conda-forge
send2trash 1.8.2 pyhd1c38e8_0 conda-forge
setuptools 68.2.2 pyhd8ed1ab_0 conda-forge
sigtool 0.1.3 h88f4db0_0 conda-forge
six 1.16.0 pyh6c4a22f_0 conda-forge
smirnoff-plugins 2023.08.0 pyhd8ed1ab_0 conda-forge
smirnoff99frosst 1.1.0 pyh44b312d_0 conda-forge
snakeviz 2.2.0 pyhd8ed1ab_0 conda-forge
snappy 1.1.10 h225ccf5_0 conda-forge
sniffio 1.3.0 pyhd8ed1ab_0 conda-forge
soupsieve 2.5 pyhd8ed1ab_1 conda-forge
stack_data 0.6.2 pyhd8ed1ab_0 conda-forge
statsmodels 0.14.1 py311hc9a392d_0 conda-forge
tapi 1100.0.11 h879752b_0 conda-forge
terminado 0.18.0 pyh31c8845_0 conda-forge
threadpoolctl 3.2.0 pyha21a80b_0 conda-forge
tidynamics 1.1.2 pyhd8ed1ab_0 conda-forge
tinycss2 1.2.1 pyhd8ed1ab_0 conda-forge
tk 8.6.13 h1abcd95_1 conda-forge
toml 0.10.2 pyhd8ed1ab_0 conda-forge
tomli 2.0.1 pyhd8ed1ab_0 conda-forge
tornado 6.3.3 py311h2725bcf_1 conda-forge
tqdm 4.66.1 pyhd8ed1ab_0 conda-forge
traitlets 5.14.0 pyhd8ed1ab_0 conda-forge
tuna 0.5.11 pyhd8ed1ab_0 conda-forge
types-docutils 0.20.0.3 pyhd8ed1ab_0 conda-forge
types-python-dateutil 2.8.19.14 pyhd8ed1ab_0 conda-forge
types-pytz 2023.3.1.1 pyhd8ed1ab_0 conda-forge
types-setuptools 69.0.0.0 pyhd8ed1ab_0 conda-forge
typing-extensions 4.9.0 hd8ed1ab_0 conda-forge
typing_extensions 4.9.0 pyha770c72_0 conda-forge
typing_utils 0.1.0 pyhd8ed1ab_0 conda-forge
tzdata 2023c h71feb2d_0 conda-forge
ukkonen 1.0.1 py311h5fe6e05_4 conda-forge
uri-template 1.3.0 pyhd8ed1ab_0 conda-forge
urllib3 2.1.0 pyhd8ed1ab_0 conda-forge
virtualenv 20.25.0 pyhd8ed1ab_0 conda-forge
voro 0.4.6 h940c156_0 conda-forge
wcwidth 0.2.12 pyhd8ed1ab_0 conda-forge
webcolors 1.13 pyhd8ed1ab_0 conda-forge
webencodings 0.5.1 pyhd8ed1ab_2 conda-forge
websocket-client 1.7.0 pyhd8ed1ab_0 conda-forge
wget 1.20.3 hd3787cc_1 conda-forge
wheel 0.42.0 pyhd8ed1ab_0 conda-forge
widgetsnbextension 4.0.9 pyhd8ed1ab_0 conda-forge
xmltodict 0.13.0 pyhd8ed1ab_0 conda-forge
xorg-kbproto 1.0.7 h35c211d_1002 conda-forge
xorg-libice 1.1.1 h0dc2134_0 conda-forge
xorg-libsm 1.2.4 h0dc2134_0 conda-forge
xorg-libx11 1.8.7 hbd0b022_0 conda-forge
xorg-libxau 1.0.11 h0dc2134_0 conda-forge
xorg-libxdmcp 1.1.3 h35c211d_0 conda-forge
xorg-libxext 1.3.4 hb7f2c08_2 conda-forge
xorg-libxt 1.3.0 h0dc2134_1 conda-forge
xorg-xextproto 7.3.0 hb7f2c08_1003 conda-forge
xorg-xproto 7.0.31 h35c211d_1007 conda-forge
xz 5.2.6 h775f41a_0 conda-forge
yaml 0.2.5 h0d85af4_2 conda-forge
zeromq 4.3.5 h93d8f39_0 conda-forge
zipp 3.17.0 pyhd8ed1ab_0 conda-forge
zlib 1.2.13 h8a1eda9_5 conda-forge
zlib-ng 2.0.7 hb7f2c08_0 conda-forge
zstd 1.5.5 h829000d_0 conda-forge
I'm not finding
triple bond parameters ... am I doing something wrong in my setup here?yes I was, misreading the SMIRKS completely!I'm using this file, manually downloaded instead of provided via the package, but the parameters in each file should be the same. I don't see why this parameter isn't getting assigned in the case of a
triple bonded carbonhydrogen bound to a triple-bonded carbon.Click for output of `micromamba list`