diff options
-rw-r--r-- | .github/workflows/action.yml | 35 | ||||
-rw-r--r-- | Dockerfile | 4 | ||||
-rw-r--r-- | scripts/makeReport.py | 269 | ||||
-rw-r--r-- | scripts/quick-ligand-protein.py | 71 |
4 files changed, 276 insertions, 103 deletions
diff --git a/.github/workflows/action.yml b/.github/workflows/action.yml index 3ec75c1..b3b7284 100644 --- a/.github/workflows/action.yml +++ b/.github/workflows/action.yml @@ -9,13 +9,28 @@ jobs: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - - name: Deploy Step - uses: docker/build-push-action@v1 - with: - username: ${{ secrets.DOCKER_HUB_USER }} - password: ${{ secrets.DOCKER_HUB_TOKEN }} - #repository: navanchauhan/curie-cli - #tag_with_ref: true - tags: latest - #image: navanchauhan/curie-cli - registry: docker.io + - name: Prepare + id: prepare + run: | + DOCKER_IMAGE=navanchauhan/curie-cli + DOCKER_PLATFORMS=linux/amd64,linux/arm64 + VERSION=latest + TAGS="--tag ${DOCKER_IMAGE}:${VERSION}" + + echo ::set-output name=docker_image::${DOCKER_IMAGE} + echo ::set-output name=version::${VERSION} + echo ::set-output name=buildx_args::--platform ${DOCKER_PLATFORMS} \ + --build-arg VERSION=${VERSION} \ + --build-arg BUILD_DATE=$(date -u +'%Y-%m-%dT%H:%M:%SZ') \ + --build-arg VCS_REF=${GITHUB_SHA::8} \ + ${TAGS} --file ./Dockerfile ./ + - name: Prepare Buildx + uses: crazy-max/ghaction-docker-buildx@v3 + - name: Docker Login + env: + DOCKER_USERNAME: ${{ secrets.DOCKER_HUB_USER }} + DOCKER_PASSWORD: ${{ secrets.DOCKER_HUB_TOKEN }} + run: echo "${DOCKER_PASSWORD}" | docker login --username "${DOCKER_USERNAME}" --password-stdin + - name: Docker Buildx (push) + run: docker buildx build --output "type=image,push=true" ${{ steps.prepare.outputs.buildx_args }} + @@ -23,7 +23,7 @@ RUN apt-get update && apt-get install -y \ # copy PLIP source code WORKDIR /src -ADD plip/ plip/ +COPY plip/ plip/ RUN chmod +x plip/plipcmd.py ENV PYTHONPATH $PYTHONPATH:/src @@ -35,7 +35,7 @@ RUN ./run_all_tests.sh # scripts WORKDIR /src -ADD scripts/ scripts/ +COPY scripts/ scripts/ RUN chmod +x /src/scripts/main.sh RUN python3 -m pip install untangle tabulate diff --git a/scripts/makeReport.py b/scripts/makeReport.py index 79d9c70..2a32d29 100644 --- a/scripts/makeReport.py +++ b/scripts/makeReport.py @@ -1,8 +1,8 @@ #!/usr/bin/python3 -import argparse +import argparse parser = argparse.ArgumentParser(description="Make Report Helper Script") -parser.add_argument("-i","--input",help="Path to report folder") +parser.add_argument("-i", "--input", help="Path to report folder") args = parser.parse_args() @@ -11,147 +11,232 @@ if args.input == None: exit(1) path = args.input -#path = '/Users/navanchauhan/Desktop/nCOV-19/scripts/pymol/test/' +# path = '/Users/navanchauhan/Desktop/nCOV-19/scripts/pymol/test/' import untangle from tabulate import tabulate -#import sys -#report = path + "report.md" -#sys.stdout = open(report, 'w') +# import sys +# report = path + "report.md" +# sys.stdout = open(report, 'w') from os import listdir from os.path import isfile, join + onlyfiles = [f for f in listdir(path) if isfile(join(path, f))] image = "" for x in onlyfiles: - if '.png' in x and 'UNL' in x: + if ".png" in x and "UNL" in x: image = x import os -fname = os.path.join(path,'report.xml') + +fname = os.path.join(path, "report.xml") doc = untangle.parse(fname) -hi, hb, wb, sb, ps, pc, hab, mc = 0,0,0,0,0,0,0,0 +hi, hb, wb, sb, ps, pc, hab, mc = 0, 0, 0, 0, 0, 0, 0, 0 indexForUNL = 0 for x in doc.report.bindingsite: - if x.identifiers.longname.cdata == 'UNL': + if x.identifiers.longname.cdata == "UNL": break else: indexForUNL += 1 name = doc.report.pdbid.cdata -#print(("# " + (name.replace("_"," ")).replace("PROTEIN","")), end="\n\n") +# print(("# " + (name.replace("_"," ")).replace("PROTEIN","")), end="\n\n") +fallback = 0 -print("## Visualisation", end="\n\n") -print(f'![]({image})', end="\n\n") +print("## Visualisation", end="\n\n") +print(f"![]({image})", end="\n\n") -print("## Interactions", end="\n\n") +natural_ligands = [] +showNaturalLigands = True + +try: + for x in range(len(doc.report.bindingsite)): + if doc.report.bindingsite[x]["has_interactions"] == "True" and x != indexForUNL: + natural_ligands.append(x) +except: + fallback == 1 + +if natural_ligands == []: + showNaturalLigands == False + +for ligand in natural_ligands: + print("### Natural Ligand " + str(x), end="\n\n") + if doc.report.bindingsite[ligand].interactions.hydrophobic_interactions.cdata == "": + print("No Hydrophobic Interactions Found", end="\n\n") + else: + print("#### Hydrophobic Interactions", end="\n\n") + tableBody = [] + tableHeaders = ["No.", "Res.", "AA", "Dist", "Ligand Atom", "Proton Atom"] + i = 1 + for x in doc.report.bindingsite[ + ligand + ].interactions.hydrophobic_interactions.hydrophobic_interaction: + l = [] + l.append(i) + l.append(x.resnr.cdata) + l.append(x.restype.cdata) + l.append(x.dist.cdata) + l.append(x.ligcarbonidx.cdata) + l.append(x.protcarbonidx.cdata) + i += 1 + tableBody.append(l) + print(tabulate(tableBody, headers=tableHeaders), end="\n\n") + if doc.report.bindingsite[ligand].interactions.hydrogen_bonds.cdata == "": + print("No Hydrogen Bonds Found", end="\n\n") + else: + print("## Hydrogen Bonds", end="\n\n") + tableBody = [] + tableHeaders = [ + "No.", + "Res.", + "AA", + "Dist H-A", + "Dist D-A", + "Don Angle", + "Protisdon?", + "Sidechain?", + "D. Atom", + "A. Atom", + ] + i = 1 + for x in doc.report.bindingsite[ + ligand + ].interactions.hydrogen_bonds.hydrogen_bond: + l = [] + l.append(i) + l.append(x.resnr.cdata) + l.append(x.restype.cdata) + l.append(x.dist_h_a.cdata) + l.append(x.dist_d_a.cdata) + l.append(x.don_angle.cdata) + l.append(x.protisdon.cdata) + l.append(x.sidechain.cdata) + l.append((x.donoridx.cdata + "[" + x.donortype.cdata + "]")) + l.append((x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) + i += 1 + tableBody.append(l) + # print(i, x.resnr.cdata, x.restype.cdata, x.dist_h_a.cdata, x.dist_d_a.cdata, x.don_angle.cdata, x.protisdon.cdata, x.sidechain.cdata, (x.donoridx.cdata + "[" + x.donortype.cdata + "]"), (x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) + print(tabulate(tableBody, headers=tableHeaders), end="\n\n") + +print("## Ligand Interactions", end="\n\n") -fallback = 0 try: - if doc.report.bindingsite[indexForUNL].interactions.hydrophobic_interactions.cdata == '': + if ( + doc.report.bindingsite[indexForUNL].interactions.hydrophobic_interactions.cdata + == "" + ): print("No Hydrophobic Interactions Found", end="\n\n") else: print("**Hydrophobic Interactions Found**", end="\n\n") hi = 1 except AttributeError: - fallback=1 + fallback = 1 -if fallback==0: - if doc.report.bindingsite[indexForUNL].interactions.hydrophobic_interactions.cdata == '': +if fallback == 0: + if ( + doc.report.bindingsite[indexForUNL].interactions.hydrophobic_interactions.cdata + == "" + ): print("No Hydrophobic Interactions Found", end="\n\n") else: print("**Hydrophobic Interactions Found**", end="\n\n") hi = 1 - if doc.report.bindingsite[indexForUNL].interactions.hydrogen_bonds.cdata == '': + if doc.report.bindingsite[indexForUNL].interactions.hydrogen_bonds.cdata == "": print("No Hydrogen Bonds Found", end="\n\n") else: print("**Hydrogen Bonds Found**", end="\n\n") hb = 1 - if doc.report.bindingsite[indexForUNL].interactions.water_bridges.cdata == '': + if doc.report.bindingsite[indexForUNL].interactions.water_bridges.cdata == "": print("No Water Bridges Found", end="\n\n") else: print("**Water Bridges Found**", end="\n\n") wb = 1 - if doc.report.bindingsite[indexForUNL].interactions.salt_bridges.cdata == '': + if doc.report.bindingsite[indexForUNL].interactions.salt_bridges.cdata == "": print("No Salt Bridges Found", end="\n\n") else: print("**Salt Bridges Found**", end="\n\n") sb = 1 - if doc.report.bindingsite[indexForUNL].interactions.pi_stacks.cdata == '': + if doc.report.bindingsite[indexForUNL].interactions.pi_stacks.cdata == "": print("No Pi Stacks Found", end="\n\n") else: print("**Pi Stacks Found**", end="\n\n") ps = 1 - if doc.report.bindingsite[indexForUNL].interactions.pi_cation_interactions.cdata == '': + if ( + doc.report.bindingsite[indexForUNL].interactions.pi_cation_interactions.cdata + == "" + ): print("No Pi Cation Interactions Found", end="\n\n") else: print("**Pi Cation Interactions Found**", end="\n\n") pc = 1 - if doc.report.bindingsite[indexForUNL].interactions.halogen_bonds.cdata == '': + if doc.report.bindingsite[indexForUNL].interactions.halogen_bonds.cdata == "": print("No Halogen Bonds Found", end="\n\n") else: print("** Halogen Bonds Found**", end="\n\n") hab = 1 - if doc.report.bindingsite[indexForUNL].interactions.metal_complexes.cdata == '': - print("No Metal Complexes Found", end="\n\n") + if doc.report.bindingsite[indexForUNL].interactions.metal_complexes.cdata == "": + print("No Metal Complexes Found", end="\n\n") else: print("**Metal Complexes Found**", end="\n\n") mc = 1 if fallback == 1: - if doc.report.bindingsite.interactions.hydrophobic_interactions.cdata == '': + if doc.report.bindingsite.interactions.hydrophobic_interactions.cdata == "": print("No Hydrophobic Interactions Found", end="\n\n") else: print("**Hydrophobic Interactions Found**", end="\n\n") hi = 1 - if doc.report.bindingsite.interactions.hydrogen_bonds.cdata == '': + if doc.report.bindingsite.interactions.hydrogen_bonds.cdata == "": print("No Hydrogen Bonds Found", end="\n\n") else: print("**Hydrogen Bonds Found**", end="\n\n") hb = 1 - if doc.report.bindingsite.interactions.water_bridges.cdata == '': + if doc.report.bindingsite.interactions.water_bridges.cdata == "": print("No Water Bridges Found", end="\n\n") else: print("**Water Bridges Found**", end="\n\n") wb = 1 - if doc.report.bindingsite.interactions.salt_bridges.cdata == '': + if doc.report.bindingsite.interactions.salt_bridges.cdata == "": print("No Salt Bridges Found", end="\n\n") else: print("**Salt Bridges Found**", end="\n\n") sb = 1 - if doc.report.bindingsite.interactions.pi_stacks.cdata == '': + if doc.report.bindingsite.interactions.pi_stacks.cdata == "": print("No Pi Stacks Found", end="\n\n") else: print("**Pi Stacks Found**", end="\n\n") ps = 1 - if doc.report.bindingsite.interactions.pi_cation_interactions.cdata == '': + if doc.report.bindingsite.interactions.pi_cation_interactions.cdata == "": print("No Pi Cation Interactions Found", end="\n\n") else: print("**Pi Cation Interactions Found**", end="\n\n") pc = 1 - if doc.report.bindingsite.interactions.halogen_bonds.cdata == '': + if doc.report.bindingsite.interactions.halogen_bonds.cdata == "": print("No Halogen Bonds Found", end="\n\n") else: print("** Halogen Bonds Found**", end="\n\n") hab = 1 - if doc.report.bindingsite.interactions.metal_complexes.cdata == '': - print("No Metal Complexes Found", end="\n\n") + if doc.report.bindingsite.interactions.metal_complexes.cdata == "": + print("No Metal Complexes Found", end="\n\n") else: print("**Metal Complexes Found**", end="\n\n") mc = 1 if fallback == 0: if hi == 1: - print("## Hydrophobic Interactions",end="\n\n") + print("## Hydrophobic Interactions", end="\n\n") tableBody = [] - tableHeaders = ['No.','Res.','AA','Dist','Ligand Atom','Proton Atom'] + tableHeaders = ["No.", "Res.", "AA", "Dist", "Ligand Atom", "Proton Atom"] i = 1 - for x in doc.report.bindingsite[indexForUNL].interactions.hydrophobic_interactions.hydrophobic_interaction: + for x in doc.report.bindingsite[ + indexForUNL + ].interactions.hydrophobic_interactions.hydrophobic_interaction: l = [] l.append(i) l.append(x.resnr.cdata) @@ -164,11 +249,24 @@ if fallback == 0: print(tabulate(tableBody, headers=tableHeaders), end="\n\n") if hb == 1: - print("## Hydrogen Bonds",end="\n\n") + print("## Hydrogen Bonds", end="\n\n") tableBody = [] - tableHeaders = ['No.','Res.','AA','Dist H-A','Dist D-A','Don Angle','Protisdon?','Sidechain?','D. Atom','A. Atom'] + tableHeaders = [ + "No.", + "Res.", + "AA", + "Dist H-A", + "Dist D-A", + "Don Angle", + "Protisdon?", + "Sidechain?", + "D. Atom", + "A. Atom", + ] i = 1 - for x in doc.report.bindingsite[indexForUNL].interactions.hydrogen_bonds.hydrogen_bond: + for x in doc.report.bindingsite[ + indexForUNL + ].interactions.hydrogen_bonds.hydrogen_bond: l = [] l.append(i) l.append(x.resnr.cdata) @@ -182,15 +280,25 @@ if fallback == 0: l.append((x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) i += 1 tableBody.append(l) - #print(i, x.resnr.cdata, x.restype.cdata, x.dist_h_a.cdata, x.dist_d_a.cdata, x.don_angle.cdata, x.protisdon.cdata, x.sidechain.cdata, (x.donoridx.cdata + "[" + x.donortype.cdata + "]"), (x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) + # print(i, x.resnr.cdata, x.restype.cdata, x.dist_h_a.cdata, x.dist_d_a.cdata, x.don_angle.cdata, x.protisdon.cdata, x.sidechain.cdata, (x.donoridx.cdata + "[" + x.donortype.cdata + "]"), (x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) print(tabulate(tableBody, headers=tableHeaders), end="\n\n") if sb == 1: - print("## Salt Bridges",end="\n\n") + print("## Salt Bridges", end="\n\n") tableBody = [] - tableHeaders = ['Index','Residue','AA','Distance','Protein positive?','Ligand Group','Ligand Atoms'] + tableHeaders = [ + "Index", + "Residue", + "AA", + "Distance", + "Protein positive?", + "Ligand Group", + "Ligand Atoms", + ] i = 1 - for x in doc.report.bindingsite[indexForUNL].interactions.salt_bridges.salt_bridge: + for x in doc.report.bindingsite[ + indexForUNL + ].interactions.salt_bridges.salt_bridge: l = [] l.append(i) l.append(x.resnr.cdata) @@ -206,12 +314,14 @@ if fallback == 0: tableBody.append(l) print(tabulate(tableBody, headers=tableHeaders), end="\n\n") - if pc==1: - print("## Pi Cation Interactions",end="\n\n") + if pc == 1: + print("## Pi Cation Interactions", end="\n\n") tableBody = [] - tableHeaders = ['Index','Residue','AA','Distance','Prot charged?','Atoms'] + tableHeaders = ["Index", "Residue", "AA", "Distance", "Prot charged?", "Atoms"] i = 1 - for x in doc.report.bindingsite[indexForUNL].interactions.pi_cation_interactions.pi_cation_interaction: + for x in doc.report.bindingsite[ + indexForUNL + ].interactions.pi_cation_interactions.pi_cation_interaction: l = [] l.append(i) l.append(x.resnr.cdata) @@ -228,11 +338,15 @@ if fallback == 0: print(tabulate(tableBody, headers=tableHeaders), end="\n\n") elif fallback == 1: if hi == 1: - print("## Hydrophobic Interactions",end="\n\n") + print("## Hydrophobic Interactions", end="\n\n") tableBody = [] - tableHeaders = ['No.','Res.','AA','Dist','Ligand Atom','Proton Atom'] + tableHeaders = ["No.", "Res.", "AA", "Dist", "Ligand Atom", "Proton Atom"] i = 1 - for x in doc.report.bindingsite.interactions.hydrophobic_interactions.hydrophobic_interaction: + for ( + x + ) in ( + doc.report.bindingsite.interactions.hydrophobic_interactions.hydrophobic_interaction + ): l = [] l.append(i) l.append(x.resnr.cdata) @@ -245,9 +359,20 @@ elif fallback == 1: print(tabulate(tableBody, headers=tableHeaders), end="\n\n") if hb == 1: - print("## Hydrogen Bonds",end="\n\n") + print("## Hydrogen Bonds", end="\n\n") tableBody = [] - tableHeaders = ['No.','Res.','AA','Dist H-A','Dist D-A','Don Angle','Protisdon?','Sidechain?','D. Atom','A. Atom'] + tableHeaders = [ + "No.", + "Res.", + "AA", + "Dist H-A", + "Dist D-A", + "Don Angle", + "Protisdon?", + "Sidechain?", + "D. Atom", + "A. Atom", + ] i = 1 for x in doc.report.bindingsite.interactions.hydrogen_bonds.hydrogen_bond: l = [] @@ -263,13 +388,21 @@ elif fallback == 1: l.append((x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) i += 1 tableBody.append(l) - #print(i, x.resnr.cdata, x.restype.cdata, x.dist_h_a.cdata, x.dist_d_a.cdata, x.don_angle.cdata, x.protisdon.cdata, x.sidechain.cdata, (x.donoridx.cdata + "[" + x.donortype.cdata + "]"), (x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) + # print(i, x.resnr.cdata, x.restype.cdata, x.dist_h_a.cdata, x.dist_d_a.cdata, x.don_angle.cdata, x.protisdon.cdata, x.sidechain.cdata, (x.donoridx.cdata + "[" + x.donortype.cdata + "]"), (x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) print(tabulate(tableBody, headers=tableHeaders), end="\n\n") if sb == 1: - print("## Salt Bridges",end="\n\n") + print("## Salt Bridges", end="\n\n") tableBody = [] - tableHeaders = ['Index','Residue','AA','Distance','Protein positive?','Ligand Group','Ligand Atoms'] + tableHeaders = [ + "Index", + "Residue", + "AA", + "Distance", + "Protein positive?", + "Ligand Group", + "Ligand Atoms", + ] i = 1 for x in doc.report.bindingsite.interactions.salt_bridges.salt_bridge: l = [] @@ -287,12 +420,16 @@ elif fallback == 1: tableBody.append(l) print(tabulate(tableBody, headers=tableHeaders), end="\n\n") - if pc==1: - print("## Pi Cation Interactions",end="\n\n") + if pc == 1: + print("## Pi Cation Interactions", end="\n\n") tableBody = [] - tableHeaders = ['Index','Residue','AA','Distance','Prot charged?','Atoms'] + tableHeaders = ["Index", "Residue", "AA", "Distance", "Prot charged?", "Atoms"] i = 1 - for x in doc.report.bindingsite.interactions.pi_cation_interactions.pi_cation_interaction: + for ( + x + ) in ( + doc.report.bindingsite.interactions.pi_cation_interactions.pi_cation_interaction + ): l = [] l.append(i) l.append(x.resnr.cdata) @@ -310,7 +447,7 @@ elif fallback == 1: print("## Figures", end="\n\n") -print(f'![](output-back.png)', end="\n\n") -print(f'![](output-front.png)', end="\n\n") -print(f'![](closeup-back.png)', end="\n\n") -print(f'![](closeup-front.png)', end="\n\n") +print(f"![](output-back.png)", end="\n\n") +print(f"![](output-front.png)", end="\n\n") +print(f"![](closeup-back.png)", end="\n\n") +print(f"![](closeup-front.png)", end="\n\n") diff --git a/scripts/quick-ligand-protein.py b/scripts/quick-ligand-protein.py index faff403..5873270 100644 --- a/scripts/quick-ligand-protein.py +++ b/scripts/quick-ligand-protein.py @@ -1,12 +1,14 @@ #!/usr/bin/python3 import argparse -#import logzero -#import logging -#from logzero import logger as log + +# import logzero +# import logging +# from logzero import logger as log import pymol2 import time import os + print(os.getcwd()) ################# @@ -17,7 +19,7 @@ startTime = time.time() version = "1.0" desc_text = "PyMol Quick Visualtion " + version ligandColor = "red" -#logzero.loglevel(logging.INFO) +# logzero.loglevel(logging.INFO) height = 1000 width = 800 dpi = 300 @@ -28,9 +30,9 @@ m1 = "target" m2 = "ligand" parser = argparse.ArgumentParser(description=desc_text) -parser.add_argument("-p","--protein",help="Path to protein file") -parser.add_argument("-l","--ligand",help="Path to ligand_out file") -parser.add_argument("-c","--color",help="Color for ligand in visualisation") +parser.add_argument("-p", "--protein", help="Path to protein file") +parser.add_argument("-l", "--ligand", help="Path to ligand_out file") +parser.add_argument("-c", "--color", help="Color for ligand in visualisation") args = parser.parse_args() @@ -47,38 +49,55 @@ protein = args.protein print("Protein: ", protein) ligand = args.ligand + def loadMol(filename, name): print("Loading " + filename + " as " + name) - cmd.load(filename,name) + cmd.load(filename, name) + + def changeColor(name, colorName): print("Changed " + name + "'s color to " + colorName) - cmd.color(colorName,name) + cmd.color(colorName, name) + + def orientEtZoom(): cmd.orient() cmd.zoom() + + def showSurface(name): - cmd.show("surface",name) + cmd.show("surface", name) + + def surfaceTransparency(amount): - print("Changed surface transparency to " + str(amount*100) + "%") - cmd.set("transparency",amount) -def generatePNG(filename,height=height,width=width,dpi=dpi,ray=ray): + print("Changed surface transparency to " + str(amount * 100) + "%") + cmd.set("transparency", amount) + + +def generatePNG(filename, height=height, width=width, dpi=dpi, ray=ray): print("Generating " + filename + ".png") - cmd.png(filename,height,width,dpi=dpi,ray=ray) + cmd.png(filename, height, width, dpi=dpi, ray=ray) + + def flipHorizontal(): - cmd.rotate("y",180) + cmd.rotate("y", 180) + + def zoomTo(name): cmd.zoom(name) + + def generatePictures(): - generatePNG('output-front') + generatePNG("output-front") flipHorizontal() - generatePNG('output-back') + generatePNG("output-back") zoomTo(m2) - generatePNG('closeup-back') + generatePNG("closeup-back") orientEtZoom() flipHorizontal() zoomTo(m2) - generatePNG('closeup-front') - + generatePNG("closeup-front") + print("Initialising PyMol") session = pymol2.PyMOL() @@ -86,10 +105,12 @@ print("Starting PyMol Session") session.start() cmd = session.cmd -loadMol(protein,m1) -loadMol(ligand,m2) -changeColor(m1,"grey60") -changeColor(m2,ligandColor) +loadMol(protein, m1) +cmd.remove("resn hoh") # remove water +cmd.color("blue", "hetatm") # color heteroatoms +loadMol(ligand, m2) +changeColor(m1, "grey60") +changeColor(m2, ligandColor) orientEtZoom() showSurface(m1) surfaceTransparency(0.6) @@ -97,4 +118,4 @@ surfaceTransparency(0.6) generatePictures() endTime = time.time() -print("Finished Execution in " + str(round((endTime - startTime),2)) + " seconds.") +print("Finished Execution in " + str(round((endTime - startTime), 2)) + " seconds.") |