Index

A

add_new_stage() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] AMI, [1] apo protein apo proteins

apoprotein apoproteins asymmetric unit, [1] AUC, [1]

B

B-factor, [1]

biological unit, [1] bug-fix release, [1]

C

canonical isomeric SMILES, [1] canonical SMILES, [1] chiral atom, [1] chiral bond, [1] CIP, [1] conformer, [1]

conformers, [1] CPK, [1] CSV, [1] cube, [1] cubes, [1] CUDA, [1] CXSMILES, [1]

D

delete_stage_by_idx() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] delete_stage_by_name() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] delete_stages (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1]

design unit, [1] dock, [1] docking, [1]

E

excipient, [1]

F

FASTA, [1] feature release, [1]

fingerprint, [1] floe, [1] floes, [1]

G

get_conf_id (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_flask (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_flask_id (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_last_stage (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_lig_id (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_ligand (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_md_components (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_primary (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_protein (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_record (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1]

get_stage_by_idx() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] get_stage_by_name() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] get_stage_info() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] get_stage_logs() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] get_stage_state() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] get_stage_topology() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] get_stage_trajectory() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] get_stages (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_stages_names (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] get_title (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] GRASP, [1]

H

has_conf_id (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_extra_data_tar (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_flask_id (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_lig_id (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_ligand (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_ligand_traj (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_md_components (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1]

has_parmed (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_protein (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_protein_traj (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_stage_info() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] has_stage_name() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] has_stages (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_title (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1] has_water_traj (orionmdcore.mdrecord.mdrecord.MDDataRecord property), [1]

I

in-memory, [1] InChI, [1]

InChIKey, [1] Iridium, [1]

J

JSON, [1]

L

LINGO, [1]

M

MACCS, [1] marching cubes, [1] MDDataRecord (class in orionmdcore.mdrecord.mdrecord), [1] MDL memory-mapped, [1]

module, [1] orionmdcore.mdrecord.mdrecord, [1] modules, [1] MOL, [1] Monte Carlo, [1]

N

nonterminal atom, [1]

O

OEB, [1] Orion back end, [1]

Orion Platform, [1] orionmdcore.mdrecord.mdrecord module, [1]

P

package, [1] packages, [1]

popcount, [1] preliminary API, [1] project, [1]

R

raster image, [1] receptor, [1]

receptors, [1] ROC curve, [1] rotatable bond, [1]

S

script, [1] scripts, [1] SDF, [1] set_conf_id() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] set_flask() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] set_flask_id() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] set_lig_id() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] set_ligand() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] set_md_components() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] set_primary() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] set_protein() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1]

set_stage_info() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] set_title() (orionmdcore.mdrecord.mdrecord.MDDataRecord method), [1] shard, [1] SMARTS, [1] SMILES, [1] SMIRKS, [1] stable API, [1] stereo atom, [1] stereo bond, [1] structural key, [1] SVG, [1]

T

Tanimoto, [1]

V

vector image, [1]

Z

zwitterion, [1]

zwitterionic, [1]