9206168320d21f5ccbcb1180c4a924c6 *DESCRIPTION
6ef99b6aa31711dfd5c974a57c0b5e2e *LICENSE
5368e56643457a73d138175eb11a1311 *NAMESPACE
84e217c12e00279d9aac9c6c5e5c3df7 *NEWS.md
30cfa401f2225e9c1a5ba6507ef41015 *R/aaa.R
4b6d804064ab0850a0dfbdff2cdb75af *R/data.R
64b289997d939ac128314d6cd1d799ec *R/descriptors.R
814ff60d75ba880cf1a80cef0488a847 *R/fingerprints.R
c864c811c91de98b500a7e58e56fde5f *R/molecule_io.R
10760184aefb973baf4868b059e0037b *R/python_setup.R
6450573f19919e4d64f30395a633f867 *R/utils.R
179ded78c0a279a5a78486a6d23b2f1b *R/zzz.R
da35f3f86e49ab732c75d64ae9cf2897 *README.md
c66abbe3fefa9ec9c2a24a923092ecd7 *data/test_compounds.rda
1448b6dab74c483f57cca6872263ec32 *inst/python/rdkitpyr/__init__.py
1761c8c59ce153ac998ef093dc7565cc *inst/python/rdkitpyr/descriptors.py
f62c12fb53c930eb4b86c6ee30f6ad76 *inst/python/rdkitpyr/fingerprints.py
9ab75bc6a710b1534026a73e66cfec39 *inst/python/rdkitpyr/molecule_io.py
35f85a6f067bc5be5d9f8f1fcfb5b7f0 *inst/python/rdkitpyr/utils.py
5ee6c582d7475ecf79db32f468861e13 *man/CalculateAllDescriptors.Rd
c031f1483aff5fdaf5384e3cf01fe5f9 *man/CalculateExactMass.Rd
eafe04b20d09bbcf63d52456069e752c *man/CalculateMaccsFingerprints.Rd
0bb8beba475ad18641d7d0206c144123 *man/CalculateMolecularWeight.Rd
a27b9f5b383f3934c5f9e0fd1ec7db70 *man/CalculateMorganFingerprints.Rd
98936efc43ca0de50bcd0c1a3cc7aa05 *man/CalculateRdkitFingerprints.Rd
bd078ea40d374f025e12f3db4075c9ca *man/ConvertToInchi.Rd
275f79707b125232093494b5f77954f9 *man/ConvertToInchikey.Rd
187b59f4b6a92401927d6d0405f625af *man/ConvertToSmiles.Rd
8b118eff281dfd76524b07013f13e59a *man/GetPythonInfo.Rd
d1aa2a7667d139adaf274f8e8f0a4ce0 *man/ParseMolecules.Rd
5367b4e577216c040c7bfd5df3f4dc02 *man/dot-IsRdkitAvailable.Rd
f1be171295cb85e31c36760c62457b2d *man/test_compounds.Rd
8715fe72a09c468fd22a22e7f1d72ce4 *tests/testthat.R
b56f29b1d56cf26abb545cfc0eb26689 *tests/testthat/helper-python.R
a1f04e369c050eaa5ef9209ea8df7820 *tests/testthat/test-descriptors.R
323dd7ee641c4f6f0d5fdf12d77158a4 *tests/testthat/test-fingerprints.R
8664ac6f35a4df714187a80787b8909c *tests/testthat/test-molecule_io.R
