LICENSE.rst
MANIFEST.in
README.md
setup.py
docs/files/foyer_citation.bib
examples/ethane.py
foyer/__init__.py
foyer/atomtyper.py
foyer/element.py
foyer/exceptions.py
foyer/forcefield.py
foyer/smarts.py
foyer/smarts_graph.py
foyer/validator.py
foyer/version.py
foyer/xml_writer.py
foyer.egg-info/PKG-INFO
foyer.egg-info/SOURCES.txt
foyer.egg-info/dependency_links.txt
foyer.egg-info/entry_points.txt
foyer.egg-info/not-zip-safe
foyer.egg-info/top_level.txt
foyer/examples/files/opls-silica.xml
foyer/examples/files/oplsaa_alkane.xml
foyer/examples/files/oplsaa_with_silica.xml
foyer/examples/files/output.xml
foyer/forcefields/__init__.py
foyer/forcefields/ff.xsd
foyer/forcefields/forcefields.py
foyer/forcefields/xml/oplsaa.xml
foyer/forcefields/xml/trappe-ua.xml
foyer/opls_validation/1-bromobutane/1-bromobutane.gro
foyer/opls_validation/1-bromobutane/1-bromobutane.top
foyer/opls_validation/1-bromopropane/1-bromopropane.gro
foyer/opls_validation/1-bromopropane/1-bromopropane.top
foyer/opls_validation/1-butanethiol/1-butanethiol.gro
foyer/opls_validation/1-butanethiol/1-butanethiol.top
foyer/opls_validation/1-butanol/1-butanol.gro
foyer/opls_validation/1-butanol/1-butanol.top
foyer/opls_validation/1-chlorobutane/1-chlorobutane.gro
foyer/opls_validation/1-chlorobutane/1-chlorobutane.top
foyer/opls_validation/1-chloronaphthalene/1-chloronaphthalene.gro
foyer/opls_validation/1-chloronaphthalene/1-chloronaphthalene.top
foyer/opls_validation/1-cyclopropylpropane/1-cyclopropylpropane.gro
foyer/opls_validation/1-cyclopropylpropane/1-cyclopropylpropane.top
foyer/opls_validation/1-ethylpropylamine/1-ethylpropylamine.gro
foyer/opls_validation/1-ethylpropylamine/1-ethylpropylamine.top
foyer/opls_validation/1-nitropropane/1-nitropropane.gro
foyer/opls_validation/1-nitropropane/1-nitropropane.top
foyer/opls_validation/1-octanol/1-octanol.gro
foyer/opls_validation/1-octanol/1-octanol.top
foyer/opls_validation/1-pentanol/1-pentanol.gro
foyer/opls_validation/1-pentanol/1-pentanol.top
foyer/opls_validation/11-dichloroethane/11-dichloroethane.gro
foyer/opls_validation/11-dichloroethane/11-dichloroethane.top
foyer/opls_validation/11-dichloroethene/11-dichloroethene.gro
foyer/opls_validation/11-dichloroethene/11-dichloroethene.top
foyer/opls_validation/111-trifluoropropane/111-trifluoropropane.gro
foyer/opls_validation/111-trifluoropropane/111-trifluoropropane.top
foyer/opls_validation/112-trichloroethane/112-trichloroethane.gro
foyer/opls_validation/112-trichloroethane/112-trichloroethane.top
foyer/opls_validation/1122-tetrachloroethane/1122-tetrachloroethane.gro
foyer/opls_validation/1122-tetrachloroethane/1122-tetrachloroethane.top
foyer/opls_validation/12-dibromoethane/12-dibromoethane.gro
foyer/opls_validation/12-dibromoethane/12-dibromoethane.top
foyer/opls_validation/12-dibromopropane/12-dibromopropane.gro
foyer/opls_validation/12-dibromopropane/12-dibromopropane.top
foyer/opls_validation/12-dichloroethane/12-dichloroethane.gro
foyer/opls_validation/12-dichloroethane/12-dichloroethane.top
foyer/opls_validation/12-difluorobenzene/12-difluorobenzene.gro
foyer/opls_validation/12-difluorobenzene/12-difluorobenzene.top
foyer/opls_validation/12-dimethoxybenzene/12-dimethoxybenzene.gro
foyer/opls_validation/12-dimethoxybenzene/12-dimethoxybenzene.top
foyer/opls_validation/12-ethanediamine/12-ethanediamine.gro
foyer/opls_validation/12-ethanediamine/12-ethanediamine.top
foyer/opls_validation/12-ethanedithiol/12-ethanedithiol.gro
foyer/opls_validation/12-ethanedithiol/12-ethanedithiol.top
foyer/opls_validation/123-propanetriol/123-propanetriol.gro
foyer/opls_validation/123-propanetriol/123-propanetriol.top
foyer/opls_validation/1234-tetrafluorobenzene/1234-tetrafluorobenzene.gro
foyer/opls_validation/1234-tetrafluorobenzene/1234-tetrafluorobenzene.top
foyer/opls_validation/1235-tetrafluorobenzene/1235-tetrafluorobenzene.gro
foyer/opls_validation/1235-tetrafluorobenzene/1235-tetrafluorobenzene.top
foyer/opls_validation/124-trimethylbenzene/124-trimethylbenzene.gro
foyer/opls_validation/124-trimethylbenzene/124-trimethylbenzene.top
foyer/opls_validation/13-dichloropropane/13-dichloropropane.gro
foyer/opls_validation/13-dichloropropane/13-dichloropropane.top
foyer/opls_validation/13-difluorobenzene/13-difluorobenzene.gro
foyer/opls_validation/13-difluorobenzene/13-difluorobenzene.top
foyer/opls_validation/13-dioxolane/13-dioxolane.gro
foyer/opls_validation/13-dioxolane/13-dioxolane.top
foyer/opls_validation/14-butanediol/14-butanediol.gro
foyer/opls_validation/14-butanediol/14-butanediol.top
foyer/opls_validation/14-dichlorobutane/14-dichlorobutane.gro
foyer/opls_validation/14-dichlorobutane/14-dichlorobutane.top
foyer/opls_validation/15-pentanediol/15-pentanediol.gro
foyer/opls_validation/15-pentanediol/15-pentanediol.top
foyer/opls_validation/2-aminoethanol/2-aminoethanol.gro
foyer/opls_validation/2-aminoethanol/2-aminoethanol.top
foyer/opls_validation/2-chloroaniline/2-chloroaniline.gro
foyer/opls_validation/2-chloroaniline/2-chloroaniline.top
foyer/opls_validation/2-chloroethanol/2-chloroethanol.gro
foyer/opls_validation/2-chloroethanol/2-chloroethanol.top
foyer/opls_validation/2-heptanone/2-heptanone.gro
foyer/opls_validation/2-heptanone/2-heptanone.top
foyer/opls_validation/2-hexanone/2-hexanone.gro
foyer/opls_validation/2-hexanone/2-hexanone.top
foyer/opls_validation/2-iodopropane/2-iodopropane.gro
foyer/opls_validation/2-iodopropane/2-iodopropane.top
foyer/opls_validation/2-methoxypropane/2-methoxypropane.gro
foyer/opls_validation/2-methoxypropane/2-methoxypropane.top
foyer/opls_validation/2-methyl-2-butanol/2-methyl-2-butanol.gro
foyer/opls_validation/2-methyl-2-butanol/2-methyl-2-butanol.top
foyer/opls_validation/2-methyl-2-propanol/2-methyl-2-propanol.gro
foyer/opls_validation/2-methyl-2-propanol/2-methyl-2-propanol.top
foyer/opls_validation/2-methylphenol/2-methylphenol.gro
foyer/opls_validation/2-methylphenol/2-methylphenol.top
foyer/opls_validation/2-methylpyridine/2-methylpyridine.gro
foyer/opls_validation/2-methylpyridine/2-methylpyridine.top
foyer/opls_validation/2-nitropropane/2-nitropropane.gro
foyer/opls_validation/2-nitropropane/2-nitropropane.top
foyer/opls_validation/2-propenenitrile/2-propenenitrile.gro
foyer/opls_validation/2-propenenitrile/2-propenenitrile.top
foyer/opls_validation/2-propylpyrrole/2-propylpyrrole.gro
foyer/opls_validation/2-propylpyrrole/2-propylpyrrole.top
foyer/opls_validation/24-dimethyl-3-pentanone/24-dimethyl-3-pentanone.gro
foyer/opls_validation/24-dimethyl-3-pentanone/24-dimethyl-3-pentanone.top
foyer/opls_validation/24-pentanedione/24-pentanedione.gro
foyer/opls_validation/24-pentanedione/24-pentanedione.top
foyer/opls_validation/246-trimethylpyridine/246-trimethylpyridine.gro
foyer/opls_validation/246-trimethylpyridine/246-trimethylpyridine.top
foyer/opls_validation/26-dimethyl-4-heptanone/26-dimethyl-4-heptanone.gro
foyer/opls_validation/26-dimethyl-4-heptanone/26-dimethyl-4-heptanone.top
foyer/opls_validation/3-methylphenol/3-methylphenol.gro
foyer/opls_validation/3-methylphenol/3-methylphenol.top
foyer/opls_validation/3-methylpyridine/3-methylpyridine.gro
foyer/opls_validation/3-methylpyridine/3-methylpyridine.top
foyer/opls_validation/3-pentanol/3-pentanol.gro
foyer/opls_validation/3-pentanol/3-pentanol.top
foyer/opls_validation/4-methylphenol/4-methylphenol.gro
foyer/opls_validation/4-methylphenol/4-methylphenol.top
foyer/opls_validation/4-methylpyridine/4-methylpyridine.gro
foyer/opls_validation/4-methylpyridine/4-methylpyridine.top
foyer/opls_validation/E-hex-2-ene/E-hex-2-ene.gro
foyer/opls_validation/E-hex-2-ene/E-hex-2-ene.top
foyer/opls_validation/N-methylacetamide/N-methylacetamide.mol2
foyer/opls_validation/N-methylformamide/N-methylformamide.gro
foyer/opls_validation/N-methylformamide/N-methylformamide.top
foyer/opls_validation/N-methylpyrrolidone/N-methylpyrrolidone.mol2
foyer/opls_validation/NN-dimethylacetamide/NN-dimethylacetamide.gro
foyer/opls_validation/NN-dimethylacetamide/NN-dimethylacetamide.top
foyer/opls_validation/NN-dimethylformamide/NN-dimethylformamide.gro
foyer/opls_validation/NN-dimethylformamide/NN-dimethylformamide.top
foyer/opls_validation/acetamide/acetamide.mol2
foyer/opls_validation/acetic-anhydride/acetic-anhydride.gro
foyer/opls_validation/acetic-anhydride/acetic-anhydride.top
foyer/opls_validation/acetone/acetone.gro
foyer/opls_validation/acetone/acetone.top
foyer/opls_validation/acetonitrile/acetonitrile.gro
foyer/opls_validation/acetonitrile/acetonitrile.top
foyer/opls_validation/acetophenone/acetophenone.gro
foyer/opls_validation/acetophenone/acetophenone.top
foyer/opls_validation/anisole/anisole.gro
foyer/opls_validation/anisole/anisole.top
foyer/opls_validation/benzaldehyde/benzaldehyde.gro
foyer/opls_validation/benzaldehyde/benzaldehyde.top
foyer/opls_validation/benzene/benzene.gro
foyer/opls_validation/benzene/benzene.top
foyer/opls_validation/benzenethiol/benzenethiol.gro
foyer/opls_validation/benzenethiol/benzenethiol.top
foyer/opls_validation/benzonitrile/benzonitrile.gro
foyer/opls_validation/benzonitrile/benzonitrile.top
foyer/opls_validation/benzyl-alcohol/benzyl-alcohol.gro
foyer/opls_validation/benzyl-alcohol/benzyl-alcohol.top
foyer/opls_validation/biphenyl/biphenyl.gro
foyer/opls_validation/biphenyl/biphenyl.top
foyer/opls_validation/bromoethane/bromoethane.gro
foyer/opls_validation/bromoethane/bromoethane.top
foyer/opls_validation/bromomethane/bromomethane.gro
foyer/opls_validation/bromomethane/bromomethane.top
foyer/opls_validation/chlorobenzene/chlorobenzene.gro
foyer/opls_validation/chlorobenzene/chlorobenzene.top
foyer/opls_validation/chloroethane/chloroethane.gro
foyer/opls_validation/chloroethane/chloroethane.top
foyer/opls_validation/cyclohexane/cyclohexane.gro
foyer/opls_validation/cyclohexane/cyclohexane.top
foyer/opls_validation/cyclohexanone/cyclohexanone.gro
foyer/opls_validation/cyclohexanone/cyclohexanone.top
foyer/opls_validation/cyclohexylamine/cyclohexylamine.gro
foyer/opls_validation/cyclohexylamine/cyclohexylamine.top
foyer/opls_validation/cyclopentanone/cyclopentanone.gro
foyer/opls_validation/cyclopentanone/cyclopentanone.top
foyer/opls_validation/cyclopropyl-methyl-ketone/cyclopropyl-methyl-ketone.gro
foyer/opls_validation/cyclopropyl-methyl-ketone/cyclopropyl-methyl-ketone.top
foyer/opls_validation/dibromomethane/dibromomethane.gro
foyer/opls_validation/dibromomethane/dibromomethane.top
foyer/opls_validation/dibutyl-ether/dibutyl-ether.gro
foyer/opls_validation/dibutyl-ether/dibutyl-ether.top
foyer/opls_validation/dibutylamine/dibutylamine.gro
foyer/opls_validation/dibutylamine/dibutylamine.top
foyer/opls_validation/dichlorofluoromethane/dichlorofluoromethane.gro
foyer/opls_validation/dichlorofluoromethane/dichlorofluoromethane.top
foyer/opls_validation/dichloromethane/dichloromethane.gro
foyer/opls_validation/dichloromethane/dichloromethane.top
foyer/opls_validation/diethanolamine/diethanolamine.gro
foyer/opls_validation/diethanolamine/diethanolamine.top
foyer/opls_validation/diethyl-carbonate/diethyl-carbonate.gro
foyer/opls_validation/diethyl-carbonate/diethyl-carbonate.top
foyer/opls_validation/diethyl-malonate/diethyl-malonate.gro
foyer/opls_validation/diethyl-malonate/diethyl-malonate.top
foyer/opls_validation/diethyl-sulfide/diethyl-sulfide.gro
foyer/opls_validation/diethyl-sulfide/diethyl-sulfide.top
foyer/opls_validation/diethylamine/diethylamine.gro
foyer/opls_validation/diethylamine/diethylamine.top
foyer/opls_validation/diethylene-glycol/diethylene-glycol.gro
foyer/opls_validation/diethylene-glycol/diethylene-glycol.top
foyer/opls_validation/diethylene-glycol-dimethyl-ether/diethylene-glycol-dimethyl-ether.gro
foyer/opls_validation/diethylene-glycol-dimethyl-ether/diethylene-glycol-dimethyl-ether.top
foyer/opls_validation/diisopropyl-ether/diisopropyl-ether.gro
foyer/opls_validation/diisopropyl-ether/diisopropyl-ether.top
foyer/opls_validation/diisopropylamine/diisopropylamine.gro
foyer/opls_validation/diisopropylamine/diisopropylamine.top
foyer/opls_validation/dimethoxymethane/dimethoxymethane.gro
foyer/opls_validation/dimethoxymethane/dimethoxymethane.top
foyer/opls_validation/dimethyl-disulfide/dimethyl-disulfide.gro
foyer/opls_validation/dimethyl-disulfide/dimethyl-disulfide.top
foyer/opls_validation/dimethyl-sulfide/dimethyl-sulfide.gro
foyer/opls_validation/dimethyl-sulfide/dimethyl-sulfide.top
foyer/opls_validation/dimethyl-sulfoxide/dimethyl-sulfoxide.gro
foyer/opls_validation/dimethyl-sulfoxide/dimethyl-sulfoxide.top
foyer/opls_validation/dimethyldisulfide/dimethyldisulfide.gro
foyer/opls_validation/dimethyldisulfide/dimethyldisulfide.top
foyer/opls_validation/dimethylether/dimethylether.gro
foyer/opls_validation/dimethylether/dimethylether.top
foyer/opls_validation/dimethylformamide/dimethylformamide.gro
foyer/opls_validation/dimethylformamide/dimethylformamide.top
foyer/opls_validation/dimethylsulfide/dimethylsulfide.gro
foyer/opls_validation/dimethylsulfide/dimethylsulfide.top
foyer/opls_validation/diphenyl-ether/diphenyl-ether.gro
foyer/opls_validation/diphenyl-ether/diphenyl-ether.top
foyer/opls_validation/ethane/ethane.mol2
foyer/opls_validation/ethanethiol/ethanethiol.gro
foyer/opls_validation/ethanethiol/ethanethiol.top
foyer/opls_validation/ethanol/ethanol.gro
foyer/opls_validation/ethanol/ethanol.top
foyer/opls_validation/ethyl-acetate/ethyl-acetate.gro
foyer/opls_validation/ethyl-acetate/ethyl-acetate.top
foyer/opls_validation/ethyl-propanoate/ethyl-propanoate.gro
foyer/opls_validation/ethyl-propanoate/ethyl-propanoate.top
foyer/opls_validation/ethyl-vinyl-ether/ethyl-vinyl-ether.gro
foyer/opls_validation/ethyl-vinyl-ether/ethyl-vinyl-ether.top
foyer/opls_validation/ethylbenzene/ethylbenzene.gro
foyer/opls_validation/ethylbenzene/ethylbenzene.top
foyer/opls_validation/ethylene-carbonate/ethylene-carbonate.gro
foyer/opls_validation/ethylene-carbonate/ethylene-carbonate.top
foyer/opls_validation/ethylmethylsulfide/ethylmethylsulfide.gro
foyer/opls_validation/ethylmethylsulfide/ethylmethylsulfide.top
foyer/opls_validation/fluorobenzene/fluorobenzene.gro
foyer/opls_validation/fluorobenzene/fluorobenzene.top
foyer/opls_validation/formaldehyde/formaldehyde.gro
foyer/opls_validation/formaldehyde/formaldehyde.top
foyer/opls_validation/formamide/formamide.gro
foyer/opls_validation/formamide/formamide.top
foyer/opls_validation/formic-acid/formic-acid.gro
foyer/opls_validation/formic-acid/formic-acid.top
foyer/opls_validation/furan/furan.gro
foyer/opls_validation/furan/furan.top
foyer/opls_validation/gamma-butyrolactone/gamma-butyrolactone.gro
foyer/opls_validation/gamma-butyrolactone/gamma-butyrolactone.top
foyer/opls_validation/isobutane/isobutane.gro
foyer/opls_validation/isobutane/isobutane.top
foyer/opls_validation/isopropanol/isopropanol.gro
foyer/opls_validation/isopropanol/isopropanol.top
foyer/opls_validation/isopropylamine/isopropylamine.gro
foyer/opls_validation/isopropylamine/isopropylamine.top
foyer/opls_validation/isopropylbenzene/isopropylbenzene.gro
foyer/opls_validation/isopropylbenzene/isopropylbenzene.top
foyer/opls_validation/isoquinoline/isoquinoline.gro
foyer/opls_validation/isoquinoline/isoquinoline.top
foyer/opls_validation/methane/methane.mol2
foyer/opls_validation/methanethiol/methanethiol.gro
foyer/opls_validation/methanethiol/methanethiol.top
foyer/opls_validation/methanol/methanol.gro
foyer/opls_validation/methanol/methanol.top
foyer/opls_validation/methyl-acetate/methyl-acetate.gro
foyer/opls_validation/methyl-acetate/methyl-acetate.top
foyer/opls_validation/methyl-benzoate/methyl-benzoate.gro
foyer/opls_validation/methyl-benzoate/methyl-benzoate.top
foyer/opls_validation/methyl-formate/methyl-formate.gro
foyer/opls_validation/methyl-formate/methyl-formate.top
foyer/opls_validation/methyl-methacrylate/methyl-methacrylate.gro
foyer/opls_validation/methyl-methacrylate/methyl-methacrylate.top
foyer/opls_validation/methyl-salicylate/methyl-salicylate.gro
foyer/opls_validation/methyl-salicylate/methyl-salicylate.top
foyer/opls_validation/methylnitroaniline/methylnitroaniline.gro
foyer/opls_validation/methylnitroaniline/methylnitroaniline.top
foyer/opls_validation/methyloxirane/methyloxirane.gro
foyer/opls_validation/methyloxirane/methyloxirane.top
foyer/opls_validation/methyltert-butylether/methyltert-butylether.gro
foyer/opls_validation/methyltert-butylether/methyltert-butylether.top
foyer/opls_validation/morpholine/morpholine.gro
foyer/opls_validation/morpholine/morpholine.top
foyer/opls_validation/n-butylamine/n-butylamine.gro
foyer/opls_validation/n-butylamine/n-butylamine.top
foyer/opls_validation/neopentane/neopentane.mol2
foyer/opls_validation/nitrobenzene/nitrobenzene.gro
foyer/opls_validation/nitrobenzene/nitrobenzene.top
foyer/opls_validation/nitroethane/nitroethane.gro
foyer/opls_validation/nitroethane/nitroethane.top
foyer/opls_validation/nitromethane/nitromethane.gro
foyer/opls_validation/nitromethane/nitromethane.top
foyer/opls_validation/o-xylene/o-xylene.gro
foyer/opls_validation/o-xylene/o-xylene.top
foyer/opls_validation/oplsaa.ff/ffbonded.itp
foyer/opls_validation/oplsaa.ff/ffnonbonded.itp
foyer/opls_validation/oplsaa.ff/forcefield.itp
foyer/opls_validation/oplsaa.ff/forcefield.xml
foyer/opls_validation/paraldehyde/paraldehyde.gro
foyer/opls_validation/paraldehyde/paraldehyde.top
foyer/opls_validation/pentachloroethane/pentachloroethane.gro
foyer/opls_validation/pentachloroethane/pentachloroethane.top
foyer/opls_validation/pentanenitrile/pentanenitrile.gro
foyer/opls_validation/pentanenitrile/pentanenitrile.top
foyer/opls_validation/phenol/phenol.gro
foyer/opls_validation/phenol/phenol.top
foyer/opls_validation/propane/propane.mol2
foyer/opls_validation/propanenitrile/propanenitrile.gro
foyer/opls_validation/propanenitrile/propanenitrile.top
foyer/opls_validation/propanethiol/propanethiol.gro
foyer/opls_validation/propanethiol/propanethiol.top
foyer/opls_validation/propene/propene.mol2
foyer/opls_validation/propionic-acid/propionic-acid.gro
foyer/opls_validation/propionic-acid/propionic-acid.top
foyer/opls_validation/propylamine/propylamine.gro
foyer/opls_validation/propylamine/propylamine.top
foyer/opls_validation/propylene-carbonate/propylene-carbonate.gro
foyer/opls_validation/propylene-carbonate/propylene-carbonate.top
foyer/opls_validation/propyne/propyne.gro
foyer/opls_validation/propyne/propyne.top
foyer/opls_validation/pyridine/pyridine.gro
foyer/opls_validation/pyridine/pyridine.top
foyer/opls_validation/pyrimidine/pyrimidine.gro
foyer/opls_validation/pyrimidine/pyrimidine.top
foyer/opls_validation/pyrrole/pyrrole.gro
foyer/opls_validation/pyrrole/pyrrole.top
foyer/opls_validation/pyrrolidine/pyrrolidine.gro
foyer/opls_validation/pyrrolidine/pyrrolidine.top
foyer/opls_validation/quinoline/quinoline.gro
foyer/opls_validation/quinoline/quinoline.top
foyer/opls_validation/styrene/styrene.gro
foyer/opls_validation/styrene/styrene.top
foyer/opls_validation/sulfolane/sulfolane.gro
foyer/opls_validation/sulfolane/sulfolane.top
foyer/opls_validation/t-butanol/t-butanol.gro
foyer/opls_validation/t-butanol/t-butanol.top
foyer/opls_validation/tbutanol/tbutanol.gro
foyer/opls_validation/tbutanol/tbutanol.top
foyer/opls_validation/tert-butylamine/tert-butylamine.gro
foyer/opls_validation/tert-butylamine/tert-butylamine.top
foyer/opls_validation/tetrahydrofuran/tetrahydrofuran.gro
foyer/opls_validation/tetrahydrofuran/tetrahydrofuran.top
foyer/opls_validation/tetrahydrothiophene/tetrahydrothiophene.gro
foyer/opls_validation/tetrahydrothiophene/tetrahydrothiophene.top
foyer/opls_validation/thiophene/thiophene.gro
foyer/opls_validation/thiophene/thiophene.top
foyer/opls_validation/toluene/toluene.gro
foyer/opls_validation/toluene/toluene.top
foyer/opls_validation/trichloromethane/trichloromethane.gro
foyer/opls_validation/trichloromethane/trichloromethane.top
foyer/opls_validation/triethyl-phosphate/triethyl-phosphate.gro
foyer/opls_validation/triethyl-phosphate/triethyl-phosphate.top
foyer/opls_validation/triethylamine/triethylamine.gro
foyer/opls_validation/triethylamine/triethylamine.top
foyer/opls_validation/trifluoromethyl-benzene/trifluoromethyl-benzene.gro
foyer/opls_validation/trifluoromethyl-benzene/trifluoromethyl-benzene.top
foyer/opls_validation/vinyl-acetate/vinyl-acetate.gro
foyer/opls_validation/vinyl-acetate/vinyl-acetate.top
foyer/tests/__init__.py
foyer/tests/conftest.py
foyer/tests/implemented_opls_tests.txt
foyer/tests/implemented_trappe_tests.txt
foyer/tests/test_atomtyping.py
foyer/tests/test_forcefield.py
foyer/tests/test_graph.py
foyer/tests/test_opls.py
foyer/tests/test_performance.py
foyer/tests/test_plugin.py
foyer/tests/test_smarts.py
foyer/tests/test_trappe.py
foyer/tests/test_utils.py
foyer/tests/test_validator.py
foyer/tests/utils.py
foyer/tests/files/benzene.mol2
foyer/tests/files/charmm36_cooh.xml
foyer/tests/files/documentinvalid_error_xsdvalidator.xml
foyer/tests/files/empty_def.xml
foyer/tests/files/ethane-angle-typo.xml
foyer/tests/files/ethane-dihedral-typo.xml
foyer/tests/files/ethane-multi.bib
foyer/tests/files/ethane-multiple.xml
foyer/tests/files/ethane-topo-precedence.xml
foyer/tests/files/ethane.bib
foyer/tests/files/ethane.mol2
foyer/tests/files/ethane_customtype.pdb
foyer/tests/files/fullerene.pdb
foyer/tests/files/fullerene.xml
foyer/tests/files/fused.mol2
foyer/tests/files/improper_dihedral.xml
foyer/tests/files/lj.xml
foyer/tests/files/lj2.xml
foyer/tests/files/missing_overrides.xml
foyer/tests/files/not_ring.mol2
foyer/tests/files/opls-silica.xml
foyer/tests/files/oplsaa-periodic.xml
foyer/tests/files/oplsaa_multiperiodicitytorsion.xml
foyer/tests/files/overrides-space.xml
foyer/tests/files/overrides.xml
foyer/tests/files/peg100.mol2
foyer/tests/files/pf6.mol2
foyer/tests/files/pf6.xml
foyer/tests/files/refs-bad.xml
foyer/tests/files/refs-multi.xml
foyer/tests/files/ring.mol2
foyer/tests/files/silica.mol2
foyer/tests/files/silly_chemistry.mol2
foyer/tests/files/smarts_preprocess.xml
foyer/tests/files/styrene.mol2
foyer/tests/files/uniqueness_test.mol2
foyer/tests/files/validate_customtypes.xml
foyer/tests/files/validate_types.xml
foyer/tests/files/validationerror_badsmarts.xml
foyer/tests/files/validationerror_badsmartslabel.xml
foyer/tests/files/validationerror_overrides.xml
foyer/tests/files/validationerror_validate_types.xml
foyer/tests/files/validationerror_xsdconstraint.xml
foyer/tests/files/validationerror_xsdconstraint_uniquetype.xml
foyer/tests/files/warning_missingsmarts.xml
foyer/tests/files/xmlsyntaxerror_xmlparser.xml
foyer/trappe_validation/1-octanol/1-octanol.mol2
foyer/trappe_validation/1-pentanol/1-pentanol.mol2
foyer/trappe_validation/2-methyl-2-butanol/2-methyl-2-butanol.mol2
foyer/trappe_validation/2-methyl-2-propanol/2-methyl-2-propanol.mol2
foyer/trappe_validation/3-pentanol/3-pentanol.mol2
foyer/trappe_validation/ethane/ethane.mol2
foyer/trappe_validation/ethanol/ethanol.mol2
foyer/trappe_validation/isobutane/isobutane.mol2
foyer/trappe_validation/methane/methane.mol2
foyer/trappe_validation/methanol/methanol.mol2
foyer/trappe_validation/neopentane/neopentane.mol2
foyer/trappe_validation/propane/propane.mol2
foyer/utils/__init__.py
foyer/utils/external.py
foyer/utils/io.py
foyer/utils/nbfixes.py