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mol_gen

Molecule generation and optimization

molcalc-1.3

MolCalc version 1.3 (php)

molget

Generates molecular coordinates from chemical name using Babel and Cactus

molstat

Molecular Statistics

optimized-protein-structures

Collection of optimized protein structures

pharmafps

proassign

Bayesian Protein NMR Assignment

procs

A Protein Chemical Shift Predictor

procs-phaistos

ProCS amide proton chemical shift predictor module for Phaistos

procs15

DFT-based chemical shift predictor

prohxms

Simple Protein HXMS prediction frame work with BioPython.

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

propka-2.0

PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.

propka-3.0

PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.

protonate

protonate_tautomer

protonator

Quick and dirty protonation

rdkit_qm_utilities

reactiondiscovery

regioml

RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.

regiosqm

See http://dx.doi.org/10.1039/C7SC04156J for more details

regiosqm-web

Web user-interface for RegioSQM

regiosqm20

RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.

rmsd_pp_ts

Locate TS based on RMSD-PP method

si_regiosqm20

smiles2coord

bash script to get coordinates from SMILES and Cactus.

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

statsig

Determination of statistical significance using composite errors

string-ga

String-based genetic algorithm

substituent_insulater_screening